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ACDBLOCKS-ZINC04234983

 MMsINC code: MMs00002288
Type: Neutral
Formula: C9H8ClN3
SMILES:   Clc1ccc(cc1)-c1c[nH]nc1N
InChI:   InChI=1/C9H8ClN3/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.637 g/mol  logS: -3.01373  SlogP: 2.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803464  Sterimol/B1: 2.17689  Sterimol/B2: 2.58144  Sterimol/B3: 3.29254
  Sterimol/B4: 5.15595  Sterimol/L: 12.1269 
 
 Surface and Volume Properties
  Accessible surface: 374.489  Positive charged surface: 188.098  Negative charged surface: 186.391  Volume: 174.25
  Hydrophobic surface: 223.568  Hydrophilic surface: 150.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.