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ACROSORGANICS-ZINC03861340

 MMsINC code: MMs00015851
Type: Neutral
Formula: C8H10N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CCN
InChI:   InChI=1/C8H10N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -1.9015  SlogP: 1.09597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615197  Sterimol/B1: 2.43148  Sterimol/B2: 2.46692  Sterimol/B3: 2.98864
  Sterimol/B4: 4.85638  Sterimol/L: 12.3093 
 
 Surface and Volume Properties
  Accessible surface: 359.66  Positive charged surface: 198.66  Negative charged surface: 160.999  Volume: 155.5
  Hydrophobic surface: 209.723  Hydrophilic surface: 149.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00015852
ACROSORGANICS-ZINC03861340