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PUBCHEM-ZINC05117076

 MMsINC code: MMs03204690
Type: Neutral
Formula: C13H9N5O2
SMILES:   Oc1cc(ccc1O)\C=C(\C#N)/c1[nH]nc(N)c1C#N
InChI:   InChI=1/C13H9N5O2/c14-5-8(12-9(6-15)13(16)18-17-12)3-7-1-2-10(19)11(20)4-7/h1-4,19-20H,(H3,16,17,18)/b8-3-

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Potential Energy
Epot(MMFF94)=76.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.248 g/mol  logS: -2.26725  SlogP: 1.33897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134831  Sterimol/B1: 4.00845  Sterimol/B2: 4.07282  Sterimol/B3: 4.34379
  Sterimol/B4: 6.26638  Sterimol/L: 11.9004 
 
 Surface and Volume Properties
  Accessible surface: 467.938  Positive charged surface: 251.909  Negative charged surface: 216.029  Volume: 238.25
  Hydrophobic surface: 120.681  Hydrophilic surface: 347.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.