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NCID-ZINC01695707

 MMsINC code: MMs02326610
Type: Neutral
Formula: C5H5Cl2N3
SMILES:   Clc1ncnc(Cl)c1NC
InChI:   InChI=1/C5H5Cl2N3/c1-8-3-4(6)9-2-10-5(3)7/h2,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.022 g/mol  logS: -2.1753  SlogP: 1.8251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673755  Sterimol/B1: 2.48292  Sterimol/B2: 3.04497  Sterimol/B3: 4.29273
  Sterimol/B4: 5.13207  Sterimol/L: 9.84765 
 
 Surface and Volume Properties
  Accessible surface: 323.851  Positive charged surface: 160.366  Negative charged surface: 163.485  Volume: 137.375
  Hydrophobic surface: 221.867  Hydrophilic surface: 101.984
 
 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.