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IBS-ZINC00539088

 MMsINC code: MMs01750301
Type: Neutral
Formula: C18H18N4O3
SMILES:   O(CC(=O)NN)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C18H18N4O3/c1-11-17(12-5-3-2-4-6-12)18(22-21-11)14-8-7-13(9-15(14)23)25-10-16(24)20-19/h2-9,23H,10,19H2,1H3,(H,20,24)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.367 g/mol  logS: -4.90279  SlogP: 2.12642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666375  Sterimol/B1: 2.79184  Sterimol/B2: 4.68288  Sterimol/B3: 5.05062
  Sterimol/B4: 6.20975  Sterimol/L: 17.5448 
 
 Surface and Volume Properties
  Accessible surface: 592.21  Positive charged surface: 377.57  Negative charged surface: 214.641  Volume: 316
  Hydrophobic surface: 343.885  Hydrophilic surface: 248.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.