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NCID-ZINC05014610

MMsINC code: MMs02428299

Type: Neutral
Formula: C14H14ClN6+
SMILES:   Clc1ccc(cc1)/C(=N/NC(=[NH2+])N)/N=Nc1ccccc1
InChI:   InChI=1/C14H13ClN6/c15-11-8-6-10(7-9-11)13(20-21-14(16)17)19-18-12-4-2-1-3-5-12/h1-9H,(H4,16,17,21)/p+1/b19-18+,20-13-

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Potential Energy
Epot(MMFF94)=16.0844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.761 g/mol  logS: -4.84616  SlogP: 1.4489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734471  Sterimol/B1: 3.18847  Sterimol/B2: 3.55831  Sterimol/B3: 3.77316
  Sterimol/B4: 9.80136  Sterimol/L: 14.7151 
 
 Surface and Volume Properties
  Accessible surface: 550.209  Positive charged surface: 300.425  Negative charged surface: 249.784  Volume: 278.875
  Hydrophobic surface: 396.184  Hydrophilic surface: 154.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs02428300
NCID-ZINC05014610