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PUBCHEM-ZINC03635661

 MMsINC code: MMs03029651
Type: Neutral
Formula: C9H12N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CC(N)C
InChI:   InChI=1/C9H12N2O2/c1-7(10)6-8-2-4-9(5-3-8)11(12)13/h2-5,7H,6,10H2,1H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -2.22871  SlogP: 1.48447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834218  Sterimol/B1: 2.82943  Sterimol/B2: 3.23155  Sterimol/B3: 3.4985
  Sterimol/B4: 3.79168  Sterimol/L: 12.4017 
 
 Surface and Volume Properties
  Accessible surface: 372.932  Positive charged surface: 201.395  Negative charged surface: 171.537  Volume: 174.625
  Hydrophobic surface: 224.449  Hydrophilic surface: 148.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03029652
PUBCHEM-ZINC03635661