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CHEMBRIDGE-ZINC04867644

 MMsINC code: MMs00805969
Type: Neutral
Formula: C11H14N4O
SMILES:   O=C(n1nnc2c1cccc2)N(CC)CC
InChI:   InChI=1/C11H14N4O/c1-3-14(4-2)11(16)15-10-8-6-5-7-9(10)12-13-15/h5-8H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=71.9573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.26 g/mol  logS: -1.82763  SlogP: 1.7412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626423  Sterimol/B1: 2.18436  Sterimol/B2: 2.19353  Sterimol/B3: 3.80144
  Sterimol/B4: 6.33053  Sterimol/L: 13.0775 
 
 Surface and Volume Properties
  Accessible surface: 421.96  Positive charged surface: 256.33  Negative charged surface: 165.63  Volume: 212.25
  Hydrophobic surface: 316.511  Hydrophilic surface: 105.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.