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PUBCHEM-ZINC00579972

 MMsINC code: MMs02709345
Type: Neutral
Formula: C12H16N2O3
SMILES:   O=C(NC(C)C)C(C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H16N2O3/c1-8(2)13-12(15)9(3)10-4-6-11(7-5-10)14(16)17/h4-9H,1-3H3,(H,13,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -3.2389  SlogP: 2.2229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112876  Sterimol/B1: 3.09661  Sterimol/B2: 4.06707  Sterimol/B3: 4.38135
  Sterimol/B4: 4.5369  Sterimol/L: 14.704 
 
 Surface and Volume Properties
  Accessible surface: 465.122  Positive charged surface: 257.125  Negative charged surface: 207.997  Volume: 230
  Hydrophobic surface: 295.388  Hydrophilic surface: 169.734
 
 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: no related molecules available.