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PUBCHEM-ZINC02785013

 MMsINC code: MMs02925684
Type: Neutral
Formula: C14H11N3O2
SMILES:   OC(=O)c1c2n(nc1)C(=CC=N2)c1cc(ccc1)C
InChI:   InChI=1/C14H11N3O2/c1-9-3-2-4-10(7-9)12-5-6-15-13-11(14(18)19)8-16-17(12)13/h2-8H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=64.5148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.261 g/mol  logS: -3.11446  SlogP: 2.31211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933666  Sterimol/B1: 2.39439  Sterimol/B2: 4.455  Sterimol/B3: 4.71462
  Sterimol/B4: 4.97272  Sterimol/L: 14.8233 
 
 Surface and Volume Properties
  Accessible surface: 474.106  Positive charged surface: 288.895  Negative charged surface: 185.211  Volume: 234.25
  Hydrophobic surface: 329.135  Hydrophilic surface: 144.971
 
 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


MMs02925685
PUBCHEM-ZINC02785013