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PUBCHEM-ZINC05364067

 MMsINC code: MMs03249315
Type: Neutral
Formula: C15H17N3O2
SMILES:   o1c(ccc1C)CC\C(=N/NC(=O)c1cccnc1)\C
InChI:   InChI=1/C15H17N3O2/c1-11(5-7-14-8-6-12(2)20-14)17-18-15(19)13-4-3-9-16-10-13/h3-4,6,8-10H,5,7H2,1-2H3,(H,18,19)/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.59452  SlogP: 2.72149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171461  Sterimol/B1: 2.43639  Sterimol/B2: 3.38249  Sterimol/B3: 3.66786
  Sterimol/B4: 4.28605  Sterimol/L: 18.8988 
 
 Surface and Volume Properties
  Accessible surface: 554.029  Positive charged surface: 349.984  Negative charged surface: 204.045  Volume: 271.25
  Hydrophobic surface: 463.967  Hydrophilic surface: 90.062
 
 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.