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ASINEX-ZINC00175974

 MMsINC code: MMs00084821
Type: Neutral
Formula: C12H15N3O6
SMILES:   o1c(ccc1[N+](=O)[O-])C(=O)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C12H15N3O6/c1-2-20-12(17)14-7-5-13(6-8-14)11(16)9-3-4-10(21-9)15(18)19/h3-4H,2,5-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.267 g/mol  logS: -2.89753  SlogP: 1.1021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285726  Sterimol/B1: 3.06872  Sterimol/B2: 3.08831  Sterimol/B3: 4.55512
  Sterimol/B4: 5.00828  Sterimol/L: 16.7123 
 
 Surface and Volume Properties
  Accessible surface: 519.249  Positive charged surface: 327.714  Negative charged surface: 191.534  Volume: 254.625
  Hydrophobic surface: 325.823  Hydrophilic surface: 193.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.