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APOLLO-ZINC00161401

 MMsINC code: MMs00046203
Type: Neutral
Formula: C10H9ClN2
SMILES:   Clc1ccc(cc1)Cn1ccnc1
InChI:   InChI=1/C10H9ClN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.649 g/mol  logS: -2.3853  SlogP: 2.8512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149691  Sterimol/B1: 2.54358  Sterimol/B2: 3.30989  Sterimol/B3: 3.5968
  Sterimol/B4: 4.98228  Sterimol/L: 12.1556 
 
 Surface and Volume Properties
  Accessible surface: 382.171  Positive charged surface: 217.272  Negative charged surface: 164.899  Volume: 181.125
  Hydrophobic surface: 336.3  Hydrophilic surface: 45.871
 
 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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Ions/Tautomers related molecules


MMs00046204
APOLLO-ZINC00161401