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IBS-ZINC04192954

 MMsINC code: MMs01882294
Type: Neutral
Formula: C15H12N4O
SMILES:   o1c2c(ncnc2-n2nc(cc2C)C)c2c1cccc2
InChI:   InChI=1/C15H12N4O/c1-9-7-10(2)19(18-9)15-14-13(16-8-17-15)11-5-3-4-6-12(11)20-14/h3-8H,1-2H3

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Potential Energy
Epot(MMFF94)=65.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.288 g/mol  logS: -4.6405  SlogP: 3.17854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00854205  Sterimol/B1: 2.10052  Sterimol/B2: 2.51204  Sterimol/B3: 2.5133
  Sterimol/B4: 8.7342  Sterimol/L: 14.1505 
 
 Surface and Volume Properties
  Accessible surface: 489.462  Positive charged surface: 313.66  Negative charged surface: 170.241  Volume: 249.875
  Hydrophobic surface: 402.878  Hydrophilic surface: 86.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.