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PUBCHEM-ZINC00390613

 MMsINC code: MMs02671712
Type: Neutral
Formula: C15H16N4O
SMILES:   O=C(Nc1ccccc1)c1nc(nc(c1)C=C(C)C)N
InChI:   InChI=1/C15H16N4O/c1-10(2)8-12-9-13(19-15(16)18-12)14(20)17-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,17,20)(H2,16,18,19)

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Potential Energy
Epot(MMFF94)=42.5033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -4.01678  SlogP: 2.7343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141586  Sterimol/B1: 2.43132  Sterimol/B2: 2.90513  Sterimol/B3: 4.39628
  Sterimol/B4: 4.86844  Sterimol/L: 17.0983 
 
 Surface and Volume Properties
  Accessible surface: 521.113  Positive charged surface: 326.765  Negative charged surface: 194.349  Volume: 264.375
  Hydrophobic surface: 378.061  Hydrophilic surface: 143.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.