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NCID-ZINC01697185

 MMsINC code: MMs02327809
Type: Tautomer
Formula: C17H18N4
SMILES:   N(/NC(N)=N)=C(/C=C/c1ccccc1)\c1ccc(cc1)C
InChI:   InChI=1/C17H18N4/c1-13-7-10-15(11-8-13)16(20-21-17(18)19)12-9-14-5-3-2-4-6-14/h2-12H,1H3,(H4,18,19,21)/b12-9+,20-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.359 g/mol  logS: -4.96466  SlogP: 2.89559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256273  Sterimol/B1: 2.49893  Sterimol/B2: 2.7416  Sterimol/B3: 3.26533
  Sterimol/B4: 9.0108  Sterimol/L: 15.7444 
 
 Surface and Volume Properties
  Accessible surface: 552.822  Positive charged surface: 316.712  Negative charged surface: 236.11  Volume: 288.75
  Hydrophobic surface: 412.357  Hydrophilic surface: 140.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02327808
NCID-ZINC01697185