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NCID-ZINC05339780

 MMsINC code: MMs02452660
Type: Ionized
Formula: C14H20N5O4+
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2N1CC[NH+](CC1)CCCC
InChI:   InChI=1/C14H19N5O4/c1-2-3-6-16-7-9-17(10-8-16)12-5-4-11(18(20)21)13-14(12)19(22)23-15-13/h4-5H,2-3,6-10H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.345 g/mol  logS: -3.957  SlogP: -0.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454271  Sterimol/B1: 3.15899  Sterimol/B2: 3.72837  Sterimol/B3: 4.15123
  Sterimol/B4: 4.55885  Sterimol/L: 18.2905 
 
 Surface and Volume Properties
  Accessible surface: 543.481  Positive charged surface: 326.979  Negative charged surface: 216.502  Volume: 293.375
  Hydrophobic surface: 351.254  Hydrophilic surface: 192.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02452659
NCID-ZINC05339780