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PUBCHEM-ZINC05162260

 MMsINC code: MMs03217736
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=[N+]([O-])c1ccccc1N1CCC(N)CC1
InChI:   InChI=1/C11H15N3O2/c12-9-5-7-13(8-6-9)10-3-1-2-4-11(10)14(15)16/h1-4,9H,5-8,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -2.34626  SlogP: 1.5223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135952  Sterimol/B1: 2.51553  Sterimol/B2: 3.58488  Sterimol/B3: 3.65411
  Sterimol/B4: 6.76145  Sterimol/L: 12.8299 
 
 Surface and Volume Properties
  Accessible surface: 416.813  Positive charged surface: 265.26  Negative charged surface: 151.554  Volume: 208.5
  Hydrophobic surface: 281.427  Hydrophilic surface: 135.386
 
 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


MMs03217737
PUBCHEM-ZINC05162260