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PUBCHEM-ZINC06522387

 MMsINC code: MMs03780720
Type: Neutral
Formula: C16H14N4O
SMILES:   O=C(N)/C(/n1nc2c(n1)cccc2)=C/c1ccc(cc1)C
InChI:   InChI=1/C16H14N4O/c1-11-6-8-12(9-7-11)10-15(16(17)21)20-18-13-4-2-3-5-14(13)19-20/h2-10H,1H3,(H2,17,21)/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.315 g/mol  logS: -4.14242  SlogP: 2.22312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0970721  Sterimol/B1: 3.13659  Sterimol/B2: 4.08314  Sterimol/B3: 4.23761
  Sterimol/B4: 7.91075  Sterimol/L: 11.6649 
 
 Surface and Volume Properties
  Accessible surface: 499.327  Positive charged surface: 278.081  Negative charged surface: 221.246  Volume: 267.25
  Hydrophobic surface: 372.281  Hydrophilic surface: 127.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.