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ENAMINE-ZINC02038254

 MMsINC code: MMs01247680
Type: Tautomer
Formula: C8H9Cl2N3
SMILES:   Clc1cc(Cl)ccc1CNC(N)=N
InChI:   InChI=1/C8H9Cl2N3/c9-6-2-1-5(7(10)3-6)4-13-8(11)12/h1-3H,4H2,(H4,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.0963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.087 g/mol  logS: -3.14756  SlogP: 2.24287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1105  Sterimol/B1: 2.55477  Sterimol/B2: 2.70824  Sterimol/B3: 3.90182
  Sterimol/B4: 5.28629  Sterimol/L: 13.1154 
 
 Surface and Volume Properties
  Accessible surface: 399.352  Positive charged surface: 183.472  Negative charged surface: 215.88  Volume: 185.875
  Hydrophobic surface: 258.27  Hydrophilic surface: 141.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01247679
ENAMINE-ZINC02038254