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KEYORGANICS-ZINC04025487

 MMsINC code: MMs02117553
Type: Tautomer
Formula: C17H15N3
SMILES:   n1ccn(c1)-c1ccc(cc1)\C=N\c1cc(ccc1)C
InChI:   InChI=1/C17H15N3/c1-14-3-2-4-16(11-14)19-12-15-5-7-17(8-6-15)20-10-9-18-13-20/h2-13H,1H3/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.328 g/mol  logS: -4.10563  SlogP: 3.93132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194638  Sterimol/B1: 2.47306  Sterimol/B2: 2.55432  Sterimol/B3: 3.55663
  Sterimol/B4: 5.66065  Sterimol/L: 17.568 
 
 Surface and Volume Properties
  Accessible surface: 525.182  Positive charged surface: 318.569  Negative charged surface: 206.613  Volume: 270
  Hydrophobic surface: 469.253  Hydrophilic surface: 55.929
 
 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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Parent related molecule:


MMs02117552
KEYORGANICS-ZINC04025487