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PUBCHEM-ZINC05116949

 MMsINC code: MMs03204593
Type: Neutral
Formula: C3H4ClN3
SMILES:   Clc1[nH]ncc1N
InChI:   InChI=1/C3H4ClN3/c4-3-2(5)1-6-7-3/h1H,5H2,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.539 g/mol  logS: -0.58735  SlogP: 0.6453  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.23464e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09823  Sterimol/B3: 2.38176
  Sterimol/B4: 5.93382  Sterimol/L: 7.77006 
 
 Surface and Volume Properties
  Accessible surface: 256.4  Positive charged surface: 139.952  Negative charged surface: 116.449  Volume: 95
  Hydrophobic surface: 136.196  Hydrophilic surface: 120.204
 
 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.