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NCID-ZINC01602290

 MMsINC code: MMs02255156
Type: Neutral
Formula: C6H6ClN5
SMILES:   Clc1ncnc2N(NC=Nc12)C
InChI:   InChI=1/C6H6ClN5/c1-12-6-4(8-3-11-12)5(7)9-2-10-6/h2-3H,1H3,(H,8,11)

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Potential Energy
Epot(MMFF94)=58.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.602 g/mol  logS: -1.78892  SlogP: 0.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439916  Sterimol/B1: 2.18503  Sterimol/B2: 2.58866  Sterimol/B3: 2.64259
  Sterimol/B4: 5.93987  Sterimol/L: 9.85752 
 
 Surface and Volume Properties
  Accessible surface: 339.683  Positive charged surface: 237.202  Negative charged surface: 102.482  Volume: 151.25
  Hydrophobic surface: 205.227  Hydrophilic surface: 134.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.