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ASINEX-ZINC00530552

 MMsINC code: MMs00138251
Type: Neutral
Formula: C16H13N5O
SMILES:   O=C(Nc1ccccc1)C=1C=Nc2n(nc(C)c2C#N)C=1C
InChI:   InChI=1/C16H13N5O/c1-10-13(8-17)15-18-9-14(11(2)21(15)20-10)16(22)19-12-6-4-3-5-7-12/h3-7,9H,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=83.9235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.314 g/mol  logS: -3.58094  SlogP: 2.6488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309571  Sterimol/B1: 2.55538  Sterimol/B2: 3.03591  Sterimol/B3: 3.0739
  Sterimol/B4: 5.72833  Sterimol/L: 16.7699 
 
 Surface and Volume Properties
  Accessible surface: 532.303  Positive charged surface: 295.332  Negative charged surface: 236.971  Volume: 275.5
  Hydrophobic surface: 374.047  Hydrophilic surface: 158.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.