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ACROSORGANICS-ZINC04262395

 MMsINC code: MMs00017481
Type: Neutral
Formula: C12H17N3O3
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)C(N)CC(C)C
InChI:   InChI=1/C12H17N3O3/c1-8(2)7-11(13)12(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11H,7,13H2,1-2H3,(H,14,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -3.62798  SlogP: 1.9067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605158  Sterimol/B1: 2.50288  Sterimol/B2: 2.83455  Sterimol/B3: 4.59331
  Sterimol/B4: 5.38344  Sterimol/L: 15.6341 
 
 Surface and Volume Properties
  Accessible surface: 483.983  Positive charged surface: 275.728  Negative charged surface: 208.255  Volume: 240.125
  Hydrophobic surface: 274.306  Hydrophilic surface: 209.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00017482
ACROSORGANICS-ZINC04262395