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CHEMDIV-ZINC00064868

 MMsINC code: MMs00830313
Type: Neutral
Formula: C15H11N3O2
SMILES:   OC(=O)c1cc(Nc2ncnc3c2cccc3)ccc1
InChI:   InChI=1/C15H11N3O2/c19-15(20)10-4-3-5-11(8-10)18-14-12-6-1-2-7-13(12)16-9-17-14/h1-9H,(H,19,20)(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -4.0354  SlogP: 3.0716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275314  Sterimol/B1: 2.18002  Sterimol/B2: 3.33667  Sterimol/B3: 3.53007
  Sterimol/B4: 5.76631  Sterimol/L: 14.7132 
 
 Surface and Volume Properties
  Accessible surface: 472.433  Positive charged surface: 275.837  Negative charged surface: 191.189  Volume: 243.25
  Hydrophobic surface: 307.056  Hydrophilic surface: 165.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00830314
CHEMDIV-ZINC00064868