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PUBCHEM-ZINC05263395

MMsINC code: MMs03228991

Type: Neutral
Formula: C10H8ClN7
SMILES:   Clc1ccc(-n2ncc(-c3[nH]nnn3)c2N)cc1
InChI:   InChI=1/C10H8ClN7/c11-6-1-3-7(4-2-6)18-9(12)8(5-13-18)10-14-16-17-15-10/h1-5H,12H2,(H,14,15,16,17)

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Potential Energy
Epot(MMFF94)=82.8175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.676 g/mol  logS: -2.94146  SlogP: 1.288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190747  Sterimol/B1: 2.15047  Sterimol/B2: 2.7246  Sterimol/B3: 2.97381
  Sterimol/B4: 4.91988  Sterimol/L: 15.5066 
 
 Surface and Volume Properties
  Accessible surface: 441.71  Positive charged surface: 184.022  Negative charged surface: 223.537  Volume: 217.875
  Hydrophobic surface: 313.187  Hydrophilic surface: 128.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03228992
PUBCHEM-ZINC05263395