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PUBCHEM-ZINC04114238

 MMsINC code: MMs03092308
Type: Neutral
Formula: C11H19N5O5
SMILES:   O=C1N(C)C(=NC(NCC(OCC)OCC)=C1[N+](=O)[O-])N
InChI:   InChI=1/C11H19N5O5/c1-4-20-7(21-5-2)6-13-9-8(16(18)19)10(17)15(3)11(12)14-9/h7,13H,4-6H2,1-3H3,(H2,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.303 g/mol  logS: -2.27621  SlogP: -0.7924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146688  Sterimol/B1: 2.202  Sterimol/B2: 3.62611  Sterimol/B3: 5.55978
  Sterimol/B4: 7.69583  Sterimol/L: 14.3038 
 
 Surface and Volume Properties
  Accessible surface: 549.3  Positive charged surface: 395.147  Negative charged surface: 154.153  Volume: 266.625
  Hydrophobic surface: 294.879  Hydrophilic surface: 254.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.