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PUBCHEM-ZINC06505274

 MMsINC code: MMs03774372
Type: Neutral
Formula: C10H12N4
SMILES:   [nH]1c2ncnc(N3CCCC3)c2cc1
InChI:   InChI=1/C10H12N4/c1-2-6-14(5-1)10-8-3-4-11-9(8)12-7-13-10/h3-4,7H,1-2,5-6H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=76.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.234 g/mol  logS: -2.60575  SlogP: 1.5581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665656  Sterimol/B1: 2.39526  Sterimol/B2: 2.85085  Sterimol/B3: 3.1835
  Sterimol/B4: 6.57293  Sterimol/L: 11.498 
 
 Surface and Volume Properties
  Accessible surface: 381.847  Positive charged surface: 287.747  Negative charged surface: 91.0212  Volume: 183.5
  Hydrophobic surface: 249.831  Hydrophilic surface: 132.016
 
 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.