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PUBCHEM-ZINC05140692

 MMsINC code: MMs03212406
Type: Neutral
Formula: C13H21N5O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCCN(CCCN)C
InChI:   InChI=1/C13H21N5O4/c1-16(8-2-6-14)9-3-7-15-12-5-4-11(17(19)20)10-13(12)18(21)22/h4-5,10,15H,2-3,6-9,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.342 g/mol  logS: -2.75459  SlogP: 1.5856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244507  Sterimol/B1: 2.45105  Sterimol/B2: 3.67285  Sterimol/B3: 4.11216
  Sterimol/B4: 5.5884  Sterimol/L: 19.8626 
 
 Surface and Volume Properties
  Accessible surface: 573.527  Positive charged surface: 356.852  Negative charged surface: 216.676  Volume: 286.75
  Hydrophobic surface: 338.38  Hydrophilic surface: 235.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03212407
PUBCHEM-ZINC05140692