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IBS-ZINC02446633

 MMsINC code: MMs01867127
Type: Neutral
Formula: C13H12N4O2
SMILES:   O(C)c1ccc(cc1)-c1[nH]c2c(n1)C(=O)NN=C2C
InChI:   InChI=1/C13H12N4O2/c1-7-10-11(13(18)17-16-7)15-12(14-10)8-3-5-9(19-2)6-4-8/h3-6H,1-2H3,(H,14,15)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.265 g/mol  logS: -3.84491  SlogP: 1.5527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00719258  Sterimol/B1: 1.969  Sterimol/B2: 2.37698  Sterimol/B3: 2.51194
  Sterimol/B4: 7.25568  Sterimol/L: 15.4588 
 
 Surface and Volume Properties
  Accessible surface: 471.02  Positive charged surface: 295.486  Negative charged surface: 175.534  Volume: 234
  Hydrophobic surface: 319.885  Hydrophilic surface: 151.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.