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PUBCHEM-ZINC02136434

 MMsINC code: MMs02875428
Type: Neutral
Formula: C15H17N3O
SMILES:   O(Cc1ccc(cc1)-c1cc(ccc1)C(N)=N)CN
InChI:   InChI=1/C15H17N3O/c16-10-19-9-11-4-6-12(7-5-11)13-2-1-3-14(8-13)15(17)18/h1-8H,9-10,16H2,(H3,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.321 g/mol  logS: -3.7772  SlogP: 2.33687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134222  Sterimol/B1: 2.49851  Sterimol/B2: 2.74335  Sterimol/B3: 3.04416
  Sterimol/B4: 6.61331  Sterimol/L: 17.1716 
 
 Surface and Volume Properties
  Accessible surface: 505.35  Positive charged surface: 304.297  Negative charged surface: 189.982  Volume: 260
  Hydrophobic surface: 302.129  Hydrophilic surface: 203.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02875429
PUBCHEM-ZINC02136434