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PUBCHEM-ZINC00188875

 MMsINC code: MMs02637783
Type: Neutral
Formula: C14H16N4O3
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)Cn1nc(cc1C)C
InChI:   InChI=1/C14H16N4O3/c1-9-5-10(2)18(17-9)8-14(21)16-15-7-11-3-4-12(19)6-13(11)20/h3-7,19-20H,8H2,1-2H3,(H,16,21)/b15-7+

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Potential Energy
Epot(MMFF94)=80.5424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.307 g/mol  logS: -1.79752  SlogP: 1.32784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617067  Sterimol/B1: 2.11947  Sterimol/B2: 2.38013  Sterimol/B3: 5.05644
  Sterimol/B4: 5.87131  Sterimol/L: 17.4122 
 
 Surface and Volume Properties
  Accessible surface: 552.406  Positive charged surface: 361.791  Negative charged surface: 190.615  Volume: 272.625
  Hydrophobic surface: 376.378  Hydrophilic surface: 176.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.