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NCID-ZINC06005889

 MMsINC code: MMs02515978
Type: Neutral
Formula: C15H17N3O
SMILES:   Oc1ccc(N=Nc2ccccc2)cc1CN(C)C
InChI:   InChI=1/C15H17N3O/c1-18(2)11-12-10-14(8-9-15(12)19)17-16-13-6-4-3-5-7-13/h3-10,19H,11H2,1-2H3/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.321 g/mol  logS: -2.78718  SlogP: 4.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032072  Sterimol/B1: 2.425  Sterimol/B2: 2.70117  Sterimol/B3: 4.0433
  Sterimol/B4: 6.76301  Sterimol/L: 16.1723 
 
 Surface and Volume Properties
  Accessible surface: 521.332  Positive charged surface: 358.174  Negative charged surface: 163.159  Volume: 261.125
  Hydrophobic surface: 471.482  Hydrophilic surface: 49.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02515979
NCID-ZINC06005889