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NCID-ZINC05028668

 MMsINC code: MMs02429709
Type: Neutral
Formula: C15H18N4O8
SMILES:   O(C(=O)CNC(=O)C(NC(=O)CN)CC(OC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H18N4O8/c1-26-13(21)6-11(18-12(20)7-16)15(23)17-8-14(22)27-10-4-2-9(3-5-10)19(24)25/h2-5,11H,6-8,16H2,1H3,(H,17,23)(H,18,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=119.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.329 g/mol  logS: -2.84786  SlogP: -1.377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0361991  Sterimol/B1: 2.26186  Sterimol/B2: 3.17725  Sterimol/B3: 3.50088
  Sterimol/B4: 8.93054  Sterimol/L: 19.005 
 
 Surface and Volume Properties
  Accessible surface: 649.472  Positive charged surface: 407.648  Negative charged surface: 241.824  Volume: 323.25
  Hydrophobic surface: 365.141  Hydrophilic surface: 284.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02429710
NCID-ZINC05028668