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CHEMDIV-ZINC00208634

 MMsINC code: MMs00839954
Type: Neutral
Formula: C15H15N3O
SMILES:   O=C1n2nc(cc2NC(C)=C1CC)-c1ccccc1
InChI:   InChI=1/C15H15N3O/c1-3-12-10(2)16-14-9-13(17-18(14)15(12)19)11-7-5-4-6-8-11/h4-9,16H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.305 g/mol  logS: -3.86488  SlogP: 3.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203931  Sterimol/B1: 2.172  Sterimol/B2: 2.5593  Sterimol/B3: 3.53895
  Sterimol/B4: 5.70065  Sterimol/L: 15.5918 
 
 Surface and Volume Properties
  Accessible surface: 483.58  Positive charged surface: 268.887  Negative charged surface: 214.692  Volume: 249.125
  Hydrophobic surface: 379.515  Hydrophilic surface: 104.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.