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IBS-ZINC02350398

 MMsINC code: MMs01840144
Type: Neutral
Formula: C19H18N4O2
SMILES:   o1cccc1CN1C(=Nc2n(ncc2C1=O)-c1ccccc1)C(C)C
InChI:   InChI=1/C19H18N4O2/c1-13(2)17-21-18-16(11-20-23(18)14-7-4-3-5-8-14)19(24)22(17)12-15-9-6-10-25-15/h3-11,13H,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=76.6151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.481  SlogP: 4.0737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134963  Sterimol/B1: 2.14041  Sterimol/B2: 2.80899  Sterimol/B3: 6.27452
  Sterimol/B4: 8.14906  Sterimol/L: 15.3648 
 
 Surface and Volume Properties
  Accessible surface: 574.934  Positive charged surface: 322.262  Negative charged surface: 252.672  Volume: 321
  Hydrophobic surface: 479.826  Hydrophilic surface: 95.108
 
 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.