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PUBCHEM-ZINC05117621

 MMsINC code: MMs03205190
Type: Ionized
Formula: C11H19N4O4+
SMILES:   OC1CCC[NH+](C1)CC(O)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C11H18N4O4/c16-9-2-1-4-13(6-9)7-10(17)8-14-5-3-12-11(14)15(18)19/h3,5,9-10,16-17H,1-2,4,6-8H2/p+1/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.297 g/mol  logS: -1.29588  SlogP: -1.5418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10468  Sterimol/B1: 2.61312  Sterimol/B2: 3.53644  Sterimol/B3: 4.29267
  Sterimol/B4: 4.7639  Sterimol/L: 14.8212 
 
 Surface and Volume Properties
  Accessible surface: 480.002  Positive charged surface: 340.802  Negative charged surface: 139.2  Volume: 248
  Hydrophobic surface: 276.327  Hydrophilic surface: 203.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03205189
PUBCHEM-ZINC05117621