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NCID-ZINC01756567

 MMsINC code: MMs02364949
Type: Neutral
Formula: C7H10ClN3
SMILES:   Clc1nc(cc(n1)NCC)C
InChI:   InChI=1/C7H10ClN3/c1-3-9-6-4-5(2)10-7(8)11-6/h4H,3H2,1-2H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.792048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.631 g/mol  logS: -2.37209  SlogP: 1.87022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338564  Sterimol/B1: 2.37592  Sterimol/B2: 2.5125  Sterimol/B3: 3.52381
  Sterimol/B4: 5.89103  Sterimol/L: 10.9878 
 
 Surface and Volume Properties
  Accessible surface: 377.29  Positive charged surface: 215.111  Negative charged surface: 162.179  Volume: 160
  Hydrophobic surface: 280.025  Hydrophilic surface: 97.265
 
 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.