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OAKWOOD-ZINC04244022

 MMsINC code: MMs02549239
Type: Neutral
Formula: C3H4ClN3
SMILES:   Clc1c[nH]nc1N
InChI:   InChI=1/C3H4ClN3/c4-2-1-6-7-3(2)5/h1H,(H3,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.59502 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: 5.03625e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09842  Sterimol/B3: 3.74304
  Sterimol/B4: 4.0886  Sterimol/L: 7.79618 
 
 Surface and Volume Properties
  Accessible surface: 259.449  Positive charged surface: 128.403  Negative charged surface: 131.045  Volume: 96.25
  Hydrophobic surface: 93.9456  Hydrophilic surface: 165.5034
 
 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.