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IBS-ZINC05156820

 MMsINC code: MMs01925385
Type: Ionized
Formula: C11H20N7O3+
SMILES:   OCCNc1nc(nc(N)c1[N+](=O)[O-])N1CC[NH+](CC1)C
InChI:   InChI=1/C11H19N7O3/c1-16-3-5-17(6-4-16)11-14-9(12)8(18(20)21)10(15-11)13-2-7-19/h19H,2-7H2,1H3,(H3,12,13,14,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.327 g/mol  logS: -1.56678  SlogP: -2.2941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503796  Sterimol/B1: 2.54583  Sterimol/B2: 4.04505  Sterimol/B3: 4.41883
  Sterimol/B4: 6.87612  Sterimol/L: 14.1419 
 
 Surface and Volume Properties
  Accessible surface: 522.6  Positive charged surface: 419.272  Negative charged surface: 103.329  Volume: 269
  Hydrophobic surface: 256.285  Hydrophilic surface: 266.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01925384
IBS-ZINC05156820