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CHEMBRIDGE-ZINC04046671

 MMsINC code: MMs00760775
Type: Ionized
Formula: C11H17N4O5+
SMILES:   OC(C[NH2+]CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C11H16N4O5/c1-8(16)7-12-4-5-13-10-3-2-9(14(17)18)6-11(10)15(19)20/h2-3,6,8,12-13,16H,4-5,7H2,1H3/p+1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.28 g/mol  logS: -2.62902  SlogP: -0.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231231  Sterimol/B1: 2.37904  Sterimol/B2: 3.42053  Sterimol/B3: 4.32326
  Sterimol/B4: 5.00227  Sterimol/L: 17.5693 
 
 Surface and Volume Properties
  Accessible surface: 523.642  Positive charged surface: 296.768  Negative charged surface: 226.873  Volume: 253
  Hydrophobic surface: 273.435  Hydrophilic surface: 250.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00760774
CHEMBRIDGE-ZINC04046671