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CHEMBRIDGE-ZINC04116332

 MMsINC code: MMs00761914
Type: Neutral
Formula: C14H17N5O
SMILES:   O=C1NC(=NC(=C1)C)N\C(=N\c1ccc(cc1C)C)\N
InChI:   InChI=1/C14H17N5O/c1-8-4-5-11(9(2)6-8)17-13(15)19-14-16-10(3)7-12(20)18-14/h4-7H,1-3H3,(H4,15,16,17,18,19,20)

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Potential Energy
Epot(MMFF94)=2.86539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.324 g/mol  logS: -3.70152  SlogP: 1.22884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655099  Sterimol/B1: 2.98552  Sterimol/B2: 3.24123  Sterimol/B3: 3.80783
  Sterimol/B4: 6.0626  Sterimol/L: 15.6829 
 
 Surface and Volume Properties
  Accessible surface: 521.589  Positive charged surface: 340.321  Negative charged surface: 181.268  Volume: 263.75
  Hydrophobic surface: 366.555  Hydrophilic surface: 155.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.