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MAYBRIDGE-ZINC04301117

 MMsINC code: MMs02164289
Type: Neutral
Formula: C11H13N3O5
SMILES:   O(N=C(CC)CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C11H13N3O5/c1-3-8(4-2)12-19-11-6-5-9(13(15)16)7-10(11)14(17)18/h5-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -3.88049  SlogP: 3.0578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103424  Sterimol/B1: 1.9743  Sterimol/B2: 2.6098  Sterimol/B3: 4.57518
  Sterimol/B4: 6.82473  Sterimol/L: 13.8183 
 
 Surface and Volume Properties
  Accessible surface: 478.057  Positive charged surface: 225.214  Negative charged surface: 252.843  Volume: 234.125
  Hydrophobic surface: 280.838  Hydrophilic surface: 197.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.