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AURORAFEINCHEMIE-ZINC06664578

 MMsINC code: MMs00477457
Type: Neutral
Formula: C13H13N3O5
SMILES:   O=C1NC(C(C(O)=O)=C(N1)CC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H13N3O5/c1-2-9-10(12(17)18)11(15-13(19)14-9)7-3-5-8(6-4-7)16(20)21/h3-6,11H,2H2,1H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.263 g/mol  logS: -3.09723  SlogP: 1.7929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226449  Sterimol/B1: 2.66537  Sterimol/B2: 3.11665  Sterimol/B3: 5.74608
  Sterimol/B4: 6.76707  Sterimol/L: 13.3406 
 
 Surface and Volume Properties
  Accessible surface: 474.733  Positive charged surface: 239.421  Negative charged surface: 235.311  Volume: 248.5
  Hydrophobic surface: 213.984  Hydrophilic surface: 260.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00477458
AURORAFEINCHEMIE-ZINC06664578