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KEYORGANICS-ZINC00165106

 MMsINC code: MMs02092677
Type: Neutral
Formula: C7H12N4O
SMILES:   O=C(Nc1n(nc(c1)C)C)NC
InChI:   InChI=1/C7H12N4O/c1-5-4-6(11(3)10-5)9-7(12)8-2/h4H,1-3H3,(H2,8,9,12)

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Potential Energy
Epot(MMFF94)=16.5169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.2 g/mol  logS: -0.38289  SlogP: 0.83902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261617  Sterimol/B1: 2.32288  Sterimol/B2: 2.51212  Sterimol/B3: 2.51321
  Sterimol/B4: 6.65727  Sterimol/L: 12.3351 
 
 Surface and Volume Properties
  Accessible surface: 381.898  Positive charged surface: 294.18  Negative charged surface: 87.7177  Volume: 167.25
  Hydrophobic surface: 296.83  Hydrophilic surface: 85.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.