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CHEMDIV-ZINC06401948

 MMsINC code: MMs00998572
Type: Neutral
Formula: C14H15N3O2
SMILES:   o1nc(c2CCCCc12)C(=O)Nc1nccc(c1)C
InChI:   InChI=1/C14H15N3O2/c1-9-6-7-15-12(8-9)16-14(18)13-10-4-2-3-5-11(10)19-17-13/h6-8H,2-5H2,1H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=53.8347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -2.76999  SlogP: 2.50906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163822  Sterimol/B1: 2.91581  Sterimol/B2: 3.00047  Sterimol/B3: 3.30004
  Sterimol/B4: 5.33988  Sterimol/L: 16.1762 
 
 Surface and Volume Properties
  Accessible surface: 482.72  Positive charged surface: 337.805  Negative charged surface: 144.916  Volume: 242.875
  Hydrophobic surface: 397.11  Hydrophilic surface: 85.61
 
 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.