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PUBCHEM-ZINC05503971

 MMsINC code: MMs03290562
Type: Neutral
Formula: C14H15N5O
SMILES:   Oc1nc([nH]c1C)\C=N\c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C14H15N5O/c1-7-4-10-11(5-8(7)2)18-14(17-10)15-6-12-16-9(3)13(20)19-12/h4-6,20H,1-3H3,(H,16,19)(H,17,18)/b15-6+

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Potential Energy
Epot(MMFF94)=34.6072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.308 g/mol  logS: -3.97764  SlogP: 2.66746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00654461  Sterimol/B1: 2.18382  Sterimol/B2: 2.59021  Sterimol/B3: 2.9413
  Sterimol/B4: 5.24995  Sterimol/L: 17.4125 
 
 Surface and Volume Properties
  Accessible surface: 529.491  Positive charged surface: 347.441  Negative charged surface: 182.05  Volume: 254.125
  Hydrophobic surface: 331.794  Hydrophilic surface: 197.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.