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CHEMDIV-ZINC00132678

 MMsINC code: MMs00834205
Type: Neutral
Formula: C17H15N3O2
SMILES:   OC(=O)C(Nc1ncnc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C17H15N3O2/c21-17(22)15(10-12-6-2-1-3-7-12)20-16-13-8-4-5-9-14(13)18-11-19-16/h1-9,11,15H,10H2,(H,21,22)(H,18,19,20)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -4.06735  SlogP: 2.73757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204667  Sterimol/B1: 2.45067  Sterimol/B2: 3.73551  Sterimol/B3: 4.48799
  Sterimol/B4: 8.96688  Sterimol/L: 12.8196 
 
 Surface and Volume Properties
  Accessible surface: 520.681  Positive charged surface: 305.694  Negative charged surface: 210.374  Volume: 280.25
  Hydrophobic surface: 372.039  Hydrophilic surface: 148.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00834206
CHEMDIV-ZINC00132678