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NCID-ZINC01568702

 MMsINC code: MMs02229470
Type: Tautomer
Formula: C16H16N4
SMILES:   N(/NC(NC)=N)=C/c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C16H16N4/c1-18-16(17)20-19-10-11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,10H,9H2,1H3,(H3,17,18,20)/b19-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.332 g/mol  logS: -4.70949  SlogP: 2.33544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159381  Sterimol/B1: 2.67526  Sterimol/B2: 2.76367  Sterimol/B3: 4.97093
  Sterimol/B4: 4.97292  Sterimol/L: 16.2901 
 
 Surface and Volume Properties
  Accessible surface: 518.846  Positive charged surface: 341.719  Negative charged surface: 165.952  Volume: 266.125
  Hydrophobic surface: 397.672  Hydrophilic surface: 121.174
 
 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:


MMs02229469
NCID-ZINC01568702