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CHEMDIV-ZINC02484989

 MMsINC code: MMs00880433
Type: Tautomer
Formula: C16H13N3O
SMILES:   O=C1NN=CC1c1cc2[nH]c3c(cc(cc3)C)c2cc1
InChI:   InChI=1/C16H13N3O/c1-9-2-5-14-12(6-9)11-4-3-10(7-15(11)18-14)13-8-17-19-16(13)20/h2-8,13,18H,1H3,(H,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.3 g/mol  logS: -4.46562  SlogP: 2.82872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371239  Sterimol/B1: 2.40539  Sterimol/B2: 3.82299  Sterimol/B3: 4.00595
  Sterimol/B4: 5.85693  Sterimol/L: 14.9489 
 
 Surface and Volume Properties
  Accessible surface: 486.434  Positive charged surface: 271.793  Negative charged surface: 202.926  Volume: 251.875
  Hydrophobic surface: 337.31  Hydrophilic surface: 149.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00880432
CHEMDIV-ZINC02484989