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NCID-ZINC01677570

 MMsINC code: MMs02312559
Type: Neutral
Formula: C6H8ClN3
SMILES:   Clc1nc(N(C)C)ccn1
InChI:   InChI=1/C6H8ClN3/c1-10(2)5-3-4-8-6(7)9-5/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.24747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.604 g/mol  logS: -1.86244  SlogP: 1.196  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431413  Sterimol/B1: 2.34554  Sterimol/B2: 2.40235  Sterimol/B3: 2.43584
  Sterimol/B4: 5.82696  Sterimol/L: 9.66286 
 
 Surface and Volume Properties
  Accessible surface: 334.599  Positive charged surface: 226.337  Negative charged surface: 108.262  Volume: 144.125
  Hydrophobic surface: 295.359  Hydrophilic surface: 39.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.