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CHEMBRIDGE-ZINC00233442

 MMsINC code: MMs00597128
Type: Neutral
Formula: C15H15N3O
SMILES:   O=C1n2nc(cc2NC(=C1)CCC)-c1ccccc1
InChI:   InChI=1/C15H15N3O/c1-2-6-12-9-15(19)18-14(16-12)10-13(17-18)11-7-4-3-5-8-11/h3-5,7-10,16H,2,6H2,1H3

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Potential Energy
Epot(MMFF94)=72.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.305 g/mol  logS: -4.0497  SlogP: 3.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192825  Sterimol/B1: 2.44461  Sterimol/B2: 3.1186  Sterimol/B3: 3.3382
  Sterimol/B4: 6.10302  Sterimol/L: 16.7537 
 
 Surface and Volume Properties
  Accessible surface: 497.922  Positive charged surface: 280.937  Negative charged surface: 216.985  Volume: 249.375
  Hydrophobic surface: 384.215  Hydrophilic surface: 113.707
 
 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.