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APOLLO-ZINC02582762

 MMsINC code: MMs00055534
Type: Neutral
Formula: C9H6N2O2
SMILES:   OC(=O)/C(=C/c1cccnc1)/C#N
InChI:   InChI=1/C9H6N2O2/c10-5-8(9(12)13)4-7-2-1-3-11-6-7/h1-4,6H,(H,12,13)/b8-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.159 g/mol  logS: -0.98892  SlogP: 1.07318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222169  Sterimol/B1: 2.16551  Sterimol/B2: 3.15364  Sterimol/B3: 3.30704
  Sterimol/B4: 5.04101  Sterimol/L: 12.1704 
 
 Surface and Volume Properties
  Accessible surface: 354.227  Positive charged surface: 210.781  Negative charged surface: 143.446  Volume: 158.875
  Hydrophobic surface: 180.88  Hydrophilic surface: 173.347
 
 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


MMs00055535
APOLLO-ZINC02582762