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PUBCHEM-ZINC03871195

 MMsINC code: MMs03080280
Type: Neutral
Formula: C8H10N4
SMILES:   [nH]1c2ncnc(N(C)C)c2cc1
InChI:   InChI=1/C8H10N4/c1-12(2)8-6-3-4-9-7(6)10-5-11-8/h3-5H,1-2H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=68.1837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.196 g/mol  logS: -2.05337  SlogP: 1.0239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592278  Sterimol/B1: 2.21775  Sterimol/B2: 3.45284  Sterimol/B3: 4.05801
  Sterimol/B4: 4.80199  Sterimol/L: 10.3513 
 
 Surface and Volume Properties
  Accessible surface: 343.04  Positive charged surface: 273.199  Negative charged surface: 65.8261  Volume: 158.5
  Hydrophobic surface: 225.666  Hydrophilic surface: 117.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.