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ACROSORGANICS-ZINC01581331

 MMsINC code: MMs00009504
Type: Neutral
Formula: C4H3Cl2N3
SMILES:   Clc1ncnc(Cl)c1N
InChI:   InChI=1/C4H3Cl2N3/c5-3-2(7)4(6)9-1-8-3/h1H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.995 g/mol  logS: -2.09972  SlogP: 1.3656  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.90857e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09836  Sterimol/B3: 4.76304
  Sterimol/B4: 4.76363  Sterimol/L: 8.58663 
 
 Surface and Volume Properties
  Accessible surface: 290.4  Positive charged surface: 118.305  Negative charged surface: 172.095  Volume: 121.5
  Hydrophobic surface: 164.572  Hydrophilic surface: 125.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.