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PUBCHEM-ZINC01844102

 MMsINC code: MMs02822993
Type: Neutral
Formula: C12H17N3O2
SMILES:   O=C(NC(C)C)c1ccc(cc1)C[N+]([O-])=NC
InChI:   InChI=1/C12H17N3O2/c1-9(2)14-12(16)11-6-4-10(5-7-11)8-15(17)13-3/h4-7,9H,8H2,1-3H3,(H,14,16)/b15-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -2.5317  SlogP: 2.1835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549611  Sterimol/B1: 2.9521  Sterimol/B2: 3.49798  Sterimol/B3: 3.66779
  Sterimol/B4: 4.50579  Sterimol/L: 15.5752 
 
 Surface and Volume Properties
  Accessible surface: 495.24  Positive charged surface: 332.698  Negative charged surface: 162.542  Volume: 237.625
  Hydrophobic surface: 376.933  Hydrophilic surface: 118.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.