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ENAMINE-ZINC03165597

 MMsINC code: MMs01292443
Type: Neutral
Formula: C12H14N4O3
SMILES:   OC(C)(C)c1nc(nn1-c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C12H14N4O3/c1-8-13-11(12(2,3)17)15(14-8)9-4-6-10(7-5-9)16(18)19/h4-7,17H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.269 g/mol  logS: -2.74103  SlogP: 2.02282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120529  Sterimol/B1: 2.29521  Sterimol/B2: 2.76072  Sterimol/B3: 4.19533
  Sterimol/B4: 7.58966  Sterimol/L: 13.5981 
 
 Surface and Volume Properties
  Accessible surface: 469.257  Positive charged surface: 246.013  Negative charged surface: 223.245  Volume: 235.375
  Hydrophobic surface: 296.768  Hydrophilic surface: 172.489
 
 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.