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PUBCHEM-ZINC05343020

 MMsINC code: MMs03244970
Type: Neutral
Formula: C15H12N4O2
SMILES:   O=C(N(C)c1ccccc1)C(=O)n1nnc2c1cccc2
InChI:   InChI=1/C15H12N4O2/c1-18(11-7-3-2-4-8-11)14(20)15(21)19-13-10-6-5-9-12(13)16-17-19/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.287 g/mol  logS: -3.32842  SlogP: 1.7345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342476  Sterimol/B1: 2.01849  Sterimol/B2: 2.72943  Sterimol/B3: 3.66864
  Sterimol/B4: 6.21022  Sterimol/L: 16.5424 
 
 Surface and Volume Properties
  Accessible surface: 502.258  Positive charged surface: 271.931  Negative charged surface: 230.326  Volume: 258.5
  Hydrophobic surface: 402.699  Hydrophilic surface: 99.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.