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ANALYTICONDISCOVERY-ZINC08296589

 MMsINC code: MMs00039466
Type: Neutral
Formula: C17H15N5O3
SMILES:   O=C1Nc2c(cccc2)C(=O)N2C1C(NC(=O)c1nccnc1)CC2
InChI:   InChI=1/C17H15N5O3/c23-15(13-9-18-6-7-19-13)21-12-5-8-22-14(12)16(24)20-11-4-2-1-3-10(11)17(22)25/h1-4,6-7,9,12,14H,5,8H2,(H,20,24)(H,21,23)/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.339 g/mol  logS: -1.70367  SlogP: 0.4418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962572  Sterimol/B1: 2.47782  Sterimol/B2: 3.25217  Sterimol/B3: 5.40409
  Sterimol/B4: 6.59681  Sterimol/L: 15.7772 
 
 Surface and Volume Properties
  Accessible surface: 558.889  Positive charged surface: 381.096  Negative charged surface: 177.793  Volume: 300.5
  Hydrophobic surface: 396.786  Hydrophilic surface: 162.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.