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NCID-ZINC04778117

 MMsINC code: MMs02405305
Type: Neutral
Formula: C15H15N3O2
SMILES:   O(CC)C(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C15H15N3O2/c1-2-20-15(19)16-12-8-10-14(11-9-12)18-17-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,16,19)/b18-17+

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Potential Energy
Epot(MMFF94)=54.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -3.8838  SlogP: 4.6704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0077747  Sterimol/B1: 2.59082  Sterimol/B2: 2.87096  Sterimol/B3: 3.42323
  Sterimol/B4: 5.39566  Sterimol/L: 19.1864 
 
 Surface and Volume Properties
  Accessible surface: 551.707  Positive charged surface: 330.947  Negative charged surface: 220.76  Volume: 263.75
  Hydrophobic surface: 465.382  Hydrophilic surface: 86.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.