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PUBCHEM-ZINC06093224

 MMsINC code: MMs03539450
Type: Neutral
Formula: C9H10N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)C1CC1N
InChI:   InChI=1/C9H10N2O2/c10-9-5-8(9)6-1-3-7(4-2-6)11(12)13/h1-4,8-9H,5,10H2/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.191 g/mol  logS: -2.12667  SlogP: 1.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626119  Sterimol/B1: 2.47001  Sterimol/B2: 2.65784  Sterimol/B3: 3.19843
  Sterimol/B4: 4.99422  Sterimol/L: 12.3672 
 
 Surface and Volume Properties
  Accessible surface: 371.887  Positive charged surface: 190.433  Negative charged surface: 181.454  Volume: 169.5
  Hydrophobic surface: 203.758  Hydrophilic surface: 168.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03539451
PUBCHEM-ZINC06093224