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NCID-ZINC01681660

 MMsINC code: MMs02315525
Type: Neutral
Formula: C7H8ClN3
SMILES:   Clc1nc(N2CC2)c(cn1)C
InChI:   InChI=1/C7H8ClN3/c1-5-4-9-7(8)10-6(5)11-2-3-11/h4H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.615 g/mol  logS: -2.17175  SlogP: 1.25842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115171  Sterimol/B1: 1.969  Sterimol/B2: 2.48047  Sterimol/B3: 3.26331
  Sterimol/B4: 7.90531  Sterimol/L: 9.44886 
 
 Surface and Volume Properties
  Accessible surface: 350.217  Positive charged surface: 185.391  Negative charged surface: 164.826  Volume: 154
  Hydrophobic surface: 312.267  Hydrophilic surface: 37.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.