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IBS-ZINC05178142

 MMsINC code: MMs01927682
Type: Ionized
Formula: C13H24N7O3+
SMILES:   O(CCCNc1nc(N2CC[NH+](CC2)C)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C13H23N7O3/c1-18-5-7-19(8-6-18)12-10(20(21)22)11(14)16-13(17-12)15-4-3-9-23-2/h3-9H2,1-2H3,(H3,14,15,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.381 g/mol  logS: -2.11373  SlogP: -1.2499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307977  Sterimol/B1: 2.6192  Sterimol/B2: 2.63031  Sterimol/B3: 4.25178
  Sterimol/B4: 7.54992  Sterimol/L: 18.8469 
 
 Surface and Volume Properties
  Accessible surface: 599.598  Positive charged surface: 510.185  Negative charged surface: 89.4125  Volume: 308.125
  Hydrophobic surface: 354.185  Hydrophilic surface: 245.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01927681
IBS-ZINC05178142