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CHEMBRIDGE-ZINC04915087

 MMsINC code: MMs00811273
Type: Ionized
Formula: C10H15N2O3+
SMILES:   O(CC[NH+](C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H14N2O3/c1-11(2)7-8-15-10-6-4-3-5-9(10)12(13)14/h3-6H,7-8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.241 g/mol  logS: -2.09899  SlogP: 0.1181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113644  Sterimol/B1: 1.969  Sterimol/B2: 4.23597  Sterimol/B3: 4.70643
  Sterimol/B4: 4.76208  Sterimol/L: 12.3937 
 
 Surface and Volume Properties
  Accessible surface: 412.246  Positive charged surface: 289.299  Negative charged surface: 122.947  Volume: 206.25
  Hydrophobic surface: 307.213  Hydrophilic surface: 105.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00811272
CHEMBRIDGE-ZINC04915087