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ACROSORGANICS-ZINC04271992

 MMsINC code: MMs00017746
Type: Neutral
Formula: C15H17N3
SMILES:   N(C)(C)c1ccc(N=Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C15H17N3/c1-12-4-6-13(7-5-12)16-17-14-8-10-15(11-9-14)18(2)3/h4-11H,1-3H3/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.322 g/mol  logS: -3.67901  SlogP: 4.47642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267827  Sterimol/B1: 2.67064  Sterimol/B2: 3.284  Sterimol/B3: 3.51269
  Sterimol/B4: 3.59134  Sterimol/L: 17.2489 
 
 Surface and Volume Properties
  Accessible surface: 519.026  Positive charged surface: 351.087  Negative charged surface: 167.939  Volume: 257.625
  Hydrophobic surface: 519.026  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00017747
ACROSORGANICS-ZINC04271992