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PUBCHEM-ZINC00263854

 MMsINC code: MMs02647784
Type: Tautomer
Formula: C16H14N4O2
SMILES:   O=C1NN=C(C1)CC(=O)N\N=C\c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H14N4O2/c21-15(8-13-9-16(22)20-18-13)19-17-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,10H,8-9H2,(H,19,21)(H,20,22)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -4.27142  SlogP: 1.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00545938  Sterimol/B1: 2.40438  Sterimol/B2: 2.40483  Sterimol/B3: 2.55158
  Sterimol/B4: 7.56651  Sterimol/L: 17.1589 
 
 Surface and Volume Properties
  Accessible surface: 542.174  Positive charged surface: 317.875  Negative charged surface: 213.227  Volume: 274.25
  Hydrophobic surface: 357.961  Hydrophilic surface: 184.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02647783
PUBCHEM-ZINC00263854