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CHEMDIV-ZINC03958219

 MMsINC code: MMs00921727
Type: Neutral
Formula: C16H15N3O2
SMILES:   OC(=O)CCc1nc2cccnc2n1Cc1ccccc1
InChI:   InChI=1/C16H15N3O2/c20-15(21)9-8-14-18-13-7-4-10-17-16(13)19(14)11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -3.19002  SlogP: 2.76317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123181  Sterimol/B1: 2.40407  Sterimol/B2: 2.55757  Sterimol/B3: 4.37417
  Sterimol/B4: 9.59774  Sterimol/L: 13.6151 
 
 Surface and Volume Properties
  Accessible surface: 507.959  Positive charged surface: 313.764  Negative charged surface: 194.195  Volume: 271.125
  Hydrophobic surface: 376.059  Hydrophilic surface: 131.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00921728
CHEMDIV-ZINC03958219