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PUBCHEM-ZINC00428489

 MMsINC code: MMs02682538
Type: Neutral
Formula: C16H16N4O4
SMILES:   o1nc(NC(=O)CCc2onc(n2)-c2ccc(OC)cc2)cc1C
InChI:   InChI=1/C16H16N4O4/c1-10-9-13(19-23-10)17-14(21)7-8-15-18-16(20-24-15)11-3-5-12(22-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.328 g/mol  logS: -4.41849  SlogP: 2.61289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257143  Sterimol/B1: 2.34429  Sterimol/B2: 3.06867  Sterimol/B3: 4.7457
  Sterimol/B4: 5.37108  Sterimol/L: 21.3648 
 
 Surface and Volume Properties
  Accessible surface: 600.831  Positive charged surface: 367.035  Negative charged surface: 233.796  Volume: 298
  Hydrophobic surface: 456.833  Hydrophilic surface: 143.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.