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PUBCHEM-ZINC06191948

 MMsINC code: MMs03591982
Type: Neutral
Formula: C15H17N3O2
SMILES:   O(Cc1ccc(cc1)-c1ccc(cc1)/C(=N\O)/N)CN
InChI:   InChI=1/C15H17N3O2/c16-10-20-9-11-1-3-12(4-2-11)13-5-7-14(8-6-13)15(17)18-19/h1-8,19H,9-10,16H2,(H2,17,18)

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Potential Energy
Epot(MMFF94)=68.0588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -3.39166  SlogP: 2.1473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128925  Sterimol/B1: 2.17977  Sterimol/B2: 2.70042  Sterimol/B3: 3.66144
  Sterimol/B4: 4.83522  Sterimol/L: 18.7235 
 
 Surface and Volume Properties
  Accessible surface: 528.508  Positive charged surface: 328.036  Negative charged surface: 189.401  Volume: 265.5
  Hydrophobic surface: 305.236  Hydrophilic surface: 223.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.