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KEYORGANICS-ZINC01385152

 MMsINC code: MMs02095758
Type: Neutral
Formula: C9H8ClN3
SMILES:   Clc1ncc(cc1)Cn1ccnc1
InChI:   InChI=1/C9H8ClN3/c10-9-2-1-8(5-12-9)6-13-4-3-11-7-13/h1-5,7H,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.637 g/mol  logS: -1.43842  SlogP: 2.2462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158508  Sterimol/B1: 2.77891  Sterimol/B2: 3.28158  Sterimol/B3: 3.65595
  Sterimol/B4: 4.69648  Sterimol/L: 12.1325 
 
 Surface and Volume Properties
  Accessible surface: 371.678  Positive charged surface: 219.974  Negative charged surface: 151.704  Volume: 176.75
  Hydrophobic surface: 304.283  Hydrophilic surface: 67.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02095759
KEYORGANICS-ZINC01385152