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ANALYTICONDISCOVERY-ZINC04222217

 MMsINC code: MMs00030651
Type: Neutral
Formula: C18H17N5O3
SMILES:   O=C1Nc2c(cccc2)C(=O)N2C1CC(NC(=O)c1nccnc1)CC2
InChI:   InChI=1/C18H17N5O3/c24-16(14-10-19-6-7-20-14)21-11-5-8-23-15(9-11)17(25)22-13-4-2-1-3-12(13)18(23)26/h1-4,6-7,10-11,15H,5,8-9H2,(H,21,24)(H,22,25)/t11-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.366 g/mol  logS: -1.90544  SlogP: 0.8319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060652  Sterimol/B1: 2.68104  Sterimol/B2: 4.08738  Sterimol/B3: 4.32949
  Sterimol/B4: 4.70714  Sterimol/L: 18.5273 
 
 Surface and Volume Properties
  Accessible surface: 574.836  Positive charged surface: 394.898  Negative charged surface: 179.938  Volume: 314.875
  Hydrophobic surface: 413.559  Hydrophilic surface: 161.277
 
 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.