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NANOSIN-ZINC04753948

 MMsINC code: MMs02212162
Type: Neutral
Formula: C14H11N3O5
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=N/Nc1ccccc1C(O)=O
InChI:   InChI=1/C14H11N3O5/c18-13-6-5-9(7-12(13)17(21)22)8-15-16-11-4-2-1-3-10(11)14(19)20/h1-8,16,18H,(H,19,20)/b15-8-

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Potential Energy
Epot(MMFF94)=119.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.258 g/mol  logS: -3.40459  SlogP: 2.4446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272248  Sterimol/B1: 2.74148  Sterimol/B2: 2.97512  Sterimol/B3: 4.74171
  Sterimol/B4: 5.17191  Sterimol/L: 15.5034 
 
 Surface and Volume Properties
  Accessible surface: 489.49  Positive charged surface: 262.86  Negative charged surface: 226.63  Volume: 255
  Hydrophobic surface: 263.666  Hydrophilic surface: 225.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02212163
NANOSIN-ZINC04753948