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ACDBLOCKS-ZINC00095775

 MMsINC code: MMs00000087
Type: Neutral
Formula: C9H8ClN3
SMILES:   Clc1ccc(cc1)-c1[nH]nc(N)c1
InChI:   InChI=1/C9H8ClN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.637 g/mol  logS: -2.98253  SlogP: 2.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.14791e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10085  Sterimol/B3: 2.56407
  Sterimol/B4: 5.10206  Sterimol/L: 13.5291 
 
 Surface and Volume Properties
  Accessible surface: 374.884  Positive charged surface: 180.198  Negative charged surface: 194.686  Volume: 175.125
  Hydrophobic surface: 235.959  Hydrophilic surface: 138.925
 
 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.