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IBS-ZINC00547183

 MMsINC code: MMs01752834
Type: Neutral
Formula: C14H14N4O3
SMILES:   O(C)c1ccc(cc1)CC(=O)NNC(=O)c1nccnc1
InChI:   InChI=1/C14H14N4O3/c1-21-11-4-2-10(3-5-11)8-13(19)17-18-14(20)12-9-15-6-7-16-12/h2-7,9H,8H2,1H3,(H,17,19)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.291 g/mol  logS: -1.33189  SlogP: 0.48887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040624  Sterimol/B1: 3.00076  Sterimol/B2: 3.05341  Sterimol/B3: 4.47083
  Sterimol/B4: 5.71967  Sterimol/L: 18.1662 
 
 Surface and Volume Properties
  Accessible surface: 540.657  Positive charged surface: 394.653  Negative charged surface: 146.004  Volume: 262.25
  Hydrophobic surface: 392.931  Hydrophilic surface: 147.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.