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APOLLO-ZINC02528149

 MMsINC code: MMs00052907
Type: Tautomer
Formula: C9H7FN2
SMILES:   Fc1cc(-n2ccnc2)ccc1
InChI:   InChI=1/C9H7FN2/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.167 g/mol  logS: -2.00195  SlogP: 2.0114  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.4632e-06  Sterimol/B1: 2.09866  Sterimol/B2: 2.10132  Sterimol/B3: 2.65145
  Sterimol/B4: 5.09818  Sterimol/L: 11.2569 
 
 Surface and Volume Properties
  Accessible surface: 334.228  Positive charged surface: 181.549  Negative charged surface: 152.679  Volume: 154.875
  Hydrophobic surface: 296.704  Hydrophilic surface: 37.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00052906
APOLLO-ZINC02528149