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APOLLO-ZINC02582863

 MMsINC code: MMs00055568
Type: Neutral
Formula: C9H5ClN2O
SMILES:   ClC(=O)c1cc2nccnc2cc1
InChI:   InChI=1/C9H5ClN2O/c10-9(13)6-1-2-7-8(5-6)12-4-3-11-7/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.605 g/mol  logS: -1.81023  SlogP: 2.0088  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.4288e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09932  Sterimol/B3: 2.98626
  Sterimol/B4: 5.57291  Sterimol/L: 11.4412 
 
 Surface and Volume Properties
  Accessible surface: 349.556  Positive charged surface: 176.807  Negative charged surface: 172.749  Volume: 162.875
  Hydrophobic surface: 196.941  Hydrophilic surface: 152.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.