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NCID-ZINC05432054

 MMsINC code: MMs02461221
Type: Ionized
Formula: C13H20N5O4+
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2NCCC[NH+](CC)CC
InChI:   InChI=1/C13H19N5O4/c1-3-16(4-2)9-5-8-14-10-6-7-11(17(19)20)12-13(10)18(21)22-15-12/h6-7,14H,3-5,8-9H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=54.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.334 g/mol  logS: -3.4892  SlogP: 0.0961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534841  Sterimol/B1: 2.20487  Sterimol/B2: 2.23066  Sterimol/B3: 5.04824
  Sterimol/B4: 6.34114  Sterimol/L: 16.8442 
 
 Surface and Volume Properties
  Accessible surface: 558.587  Positive charged surface: 310.609  Negative charged surface: 247.978  Volume: 286.25
  Hydrophobic surface: 334.731  Hydrophilic surface: 223.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02461220
NCID-ZINC05432054