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PUBCHEM-ZINC00051620

 MMsINC code: MMs02630384
Type: Neutral
Formula: C13H11N3O2
SMILES:   O=C1Nc2n(nc(C)c2-c2ccccc2)C(=O)C1
InChI:   InChI=1/C13H11N3O2/c1-8-12(9-5-3-2-4-6-9)13-14-10(17)7-11(18)16(13)15-8/h2-6H,7H2,1H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -3.38612  SlogP: 1.84092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988143  Sterimol/B1: 2.42044  Sterimol/B2: 2.93353  Sterimol/B3: 3.75228
  Sterimol/B4: 7.8096  Sterimol/L: 12.355 
 
 Surface and Volume Properties
  Accessible surface: 434.735  Positive charged surface: 233.268  Negative charged surface: 201.467  Volume: 221.75
  Hydrophobic surface: 303.523  Hydrophilic surface: 131.212
 
 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.