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NCID-ZINC05086498

 MMsINC code: MMs02439469
Type: Neutral
Formula: C16H20N6O7
SMILES:   O1C(C)C(N=[N+]=[N-])C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=NC1=O)NC(=
O)C
InChI:   InChI=1/C16H20N6O7/c1-7-12(20-21-17)13(28-9(3)24)14(29-10(4)25)15(27-7)22-6-5-11(18-8(2)23)19-16(22)26/h5-7,12-15H,1-4H3,(H,18,19,23,26)/t7-,12+,13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=72.2217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.371 g/mol  logS: -2.2931  SlogP: 0.7574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115799  Sterimol/B1: 2.41657  Sterimol/B2: 3.57147  Sterimol/B3: 4.78369
  Sterimol/B4: 8.15304  Sterimol/L: 16.8621 
 
 Surface and Volume Properties
  Accessible surface: 635.118  Positive charged surface: 363.638  Negative charged surface: 271.48  Volume: 347.125
  Hydrophobic surface: 381.935  Hydrophilic surface: 253.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.