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VITASM-ZINC02577191

 MMsINC code: MMs03951126
Type: Neutral
Formula: C11H16N2O3
SMILES:   O(CC(NCc1ccc([N+](=O)[O-])cc1)C)C
InChI:   InChI=1/C11H16N2O3/c1-9(8-16-2)12-7-10-3-5-11(6-4-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -2.38546  SlogP: 1.9857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110939  Sterimol/B1: 2.31044  Sterimol/B2: 3.01762  Sterimol/B3: 4.1514
  Sterimol/B4: 6.1206  Sterimol/L: 14.4297 
 
 Surface and Volume Properties
  Accessible surface: 464.768  Positive charged surface: 299.384  Negative charged surface: 165.383  Volume: 219.75
  Hydrophobic surface: 345.564  Hydrophilic surface: 119.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03951127
VITASM-ZINC02577191