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NCID-ZINC01574287

 MMsINC code: MMs02233513
Type: Neutral
Formula: C5H5Cl2N3
SMILES:   Clc1nc(Cl)ncc1NC
InChI:   InChI=1/C5H5Cl2N3/c1-8-3-2-9-5(7)10-4(3)6/h2,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.022 g/mol  logS: -2.46578  SlogP: 1.8251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0239294  Sterimol/B1: 2.37387  Sterimol/B2: 2.37623  Sterimol/B3: 2.93505
  Sterimol/B4: 5.36887  Sterimol/L: 11.1601 
 
 Surface and Volume Properties
  Accessible surface: 325.992  Positive charged surface: 156.384  Negative charged surface: 169.608  Volume: 142.625
  Hydrophobic surface: 264.408  Hydrophilic surface: 61.584
 
 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.