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NIH-ZINC00228400

 MMsINC code: MMs02520611
Type: Neutral
Formula: C13H14N4O2
SMILES:   O(C(=O)c1ccc(cc1)\C=N\n1c(nnc1C)C)C
InChI:   InChI=1/C13H14N4O2/c1-9-15-16-10(2)17(9)14-8-11-4-6-12(7-5-11)13(18)19-3/h4-8H,1-3H3/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.281 g/mol  logS: -2.25084  SlogP: 1.56374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805058  Sterimol/B1: 2.08546  Sterimol/B2: 3.11262  Sterimol/B3: 4.49602
  Sterimol/B4: 7.15247  Sterimol/L: 15.703 
 
 Surface and Volume Properties
  Accessible surface: 511.571  Positive charged surface: 320.626  Negative charged surface: 190.946  Volume: 249.25
  Hydrophobic surface: 415.838  Hydrophilic surface: 95.733
 
 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.