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ACROSORGANICS-ZINC02170275

 MMsINC code: MMs00013186
Type: Neutral
Formula: C10H14N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CNCCC
InChI:   InChI=1/C10H14N2O2/c1-2-7-11-8-9-3-5-10(6-4-9)12(13)14/h3-6,11H,2,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -2.44459  SlogP: 2.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604329  Sterimol/B1: 2.55817  Sterimol/B2: 3.62748  Sterimol/B3: 3.63999
  Sterimol/B4: 3.6458  Sterimol/L: 14.657 
 
 Surface and Volume Properties
  Accessible surface: 423.295  Positive charged surface: 248.258  Negative charged surface: 175.037  Volume: 193.375
  Hydrophobic surface: 297.368  Hydrophilic surface: 125.927
 
 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


MMs00013187
ACROSORGANICS-ZINC02170275