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PUBCHEM-ZINC00263854

 MMsINC code: MMs02647783
Type: Neutral
Formula: C16H14N4O2
SMILES:   Oc1n[nH]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/h1-7,9-10H,8H2,(H,19,21)(H2,18,20,22)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -4.01577  SlogP: 1.96127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264214  Sterimol/B1: 2.556  Sterimol/B2: 3.40639  Sterimol/B3: 3.4396
  Sterimol/B4: 7.54502  Sterimol/L: 16.5876 
 
 Surface and Volume Properties
  Accessible surface: 545.243  Positive charged surface: 321.481  Negative charged surface: 212.691  Volume: 275.25
  Hydrophobic surface: 341.515  Hydrophilic surface: 203.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs02647784
PUBCHEM-ZINC00263854