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IBS-ZINC02234095

MMsINC code: MMs01811181

Type: Neutral
Formula: C14H14N4O2
SMILES:   O=C(Nc1nc(ccc1)C)C(=O)Nc1nc(ccc1)C
InChI:   InChI=1/C14H14N4O2/c1-9-5-3-7-11(15-9)17-13(19)14(20)18-12-8-4-6-10(2)16-12/h3-8H,1-2H3,(H,15,17,19)(H,16,18,20)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.6096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -2.31642  SlogP: 1.67064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00579375  Sterimol/B1: 2.21496  Sterimol/B2: 2.47586  Sterimol/B3: 2.51004
  Sterimol/B4: 6.40786  Sterimol/L: 16.3311 
 
 Surface and Volume Properties
  Accessible surface: 520.082  Positive charged surface: 321.478  Negative charged surface: 198.604  Volume: 253.25
  Hydrophobic surface: 399.548  Hydrophilic surface: 120.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.