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NCID-ZINC01768393

 MMsINC code: MMs02370530
Type: Neutral
Formula: C6H6ClN4+
SMILES:   Clc1nc(c2[nH]c[nH+]c2n1)C
InChI:   InChI=1/C6H5ClN4/c1-3-4-5(9-2-8-4)11-6(7)10-3/h2H,1H3,(H,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=6.30568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.595 g/mol  logS: -3.09697  SlogP: 0.73382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0250609  Sterimol/B1: 2.3386  Sterimol/B2: 2.36749  Sterimol/B3: 2.38254
  Sterimol/B4: 7.08242  Sterimol/L: 9.3709 
 
 Surface and Volume Properties
  Accessible surface: 333.322  Positive charged surface: 202.667  Negative charged surface: 130.654  Volume: 142.875
  Hydrophobic surface: 178.337  Hydrophilic surface: 154.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02370531
NCID-ZINC01768393