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ANALYTICONDISCOVERY-ZINC03840142

 MMsINC code: MMs00027029
Type: Neutral
Formula: C18H22N4O5
SMILES:   OC1C(NC(=O)c2cccnc2)C=C(CC1O)C(=O)NC1CCCNC1=O
InChI:   InChI=1/C18H22N4O5/c23-14-8-11(17(26)21-12-4-2-6-20-18(12)27)7-13(15(14)24)22-16(25)10-3-1-5-19-9-10/h1,3,5,7,9,12-15,23-24H,2,4,6,8H2,(H,20,27)(H,21,26)(H,22,25)/t12-,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.397 g/mol  logS: -1.31148  SlogP: -1.3733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789224  Sterimol/B1: 2.21642  Sterimol/B2: 3.84118  Sterimol/B3: 3.87584
  Sterimol/B4: 8.27294  Sterimol/L: 17.2859 
 
 Surface and Volume Properties
  Accessible surface: 628.674  Positive charged surface: 447.829  Negative charged surface: 180.846  Volume: 335.75
  Hydrophobic surface: 390.049  Hydrophilic surface: 238.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.