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MAYBRIDGE-ZINC00142917

 MMsINC code: MMs02139950
Type: Neutral
Formula: C10H7ClN7-
SMILES:   Clc1ccccc1-n1nc(N)c(c1)-c1nnn[n-]1
InChI:   InChI=1/C10H7ClN7/c11-7-3-1-2-4-8(7)18-5-6(9(12)15-18)10-13-16-17-14-10/h1-5H,(H2-,12,13,14,15,16,17)/q-1

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Potential Energy
Epot(MMFF94)=26.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.668 g/mol  logS: -2.96585  SlogP: 0.9171  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.5674e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.1083  Sterimol/B3: 2.83221
  Sterimol/B4: 6.35172  Sterimol/L: 14.3956 
 
 Surface and Volume Properties
  Accessible surface: 439.07  Positive charged surface: 160.522  Negative charged surface: 278.548  Volume: 214.25
  Hydrophobic surface: 228.494  Hydrophilic surface: 210.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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


MMs02139951
MAYBRIDGE-ZINC00142917