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NCID-ZINC05432054

 MMsINC code: MMs02461220
Type: Neutral
Formula: C13H19N5O4
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2NCCCN(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

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Potential Energy
Epot(MMFF94)=121.644 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: 0.0413223  Sterimol/B1: 2.24514  Sterimol/B2: 2.36839  Sterimol/B3: 4.71583
  Sterimol/B4: 6.98481  Sterimol/L: 16.8975 
 
 Surface and Volume Properties
  Accessible surface: 547.27  Positive charged surface: 300.057  Negative charged surface: 247.214  Volume: 275.25
  Hydrophobic surface: 332.819  Hydrophilic surface: 214.451
 
 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


MMs02461221
NCID-ZINC05432054