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PUBCHEM-ZINC05649799

 MMsINC code: MMs03335882
Type: Neutral
Formula: C13H19N5O4
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])c(NCCCN(CC)CC)cc2
InChI:   InChI=1/C13H19N5O4/c1-3-16(4-2)9-5-8-14-10-6-7-11-12(13(10)17(19)20)15-22-18(11)21/h6-7,14H,3-5,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.326 g/mol  logS: -3.51359  SlogP: 1.5132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452975  Sterimol/B1: 2.2388  Sterimol/B2: 2.56604  Sterimol/B3: 4.66278
  Sterimol/B4: 7.03862  Sterimol/L: 16.5965 
 
 Surface and Volume Properties
  Accessible surface: 555.751  Positive charged surface: 291.456  Negative charged surface: 264.295  Volume: 275.5
  Hydrophobic surface: 333.606  Hydrophilic surface: 222.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03335883
PUBCHEM-ZINC05649799