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AURORAFEINCHEMIE-ZINC06664562

 MMsINC code: MMs00477441
Type: Neutral
Formula: C12H11N3O5
SMILES:   O=C1NC(C(C(O)=O)=C(N1)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H11N3O5/c1-6-9(11(16)17)10(14-12(18)13-6)7-3-2-4-8(5-7)15(19)20/h2-5,10H,1H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.236 g/mol  logS: -2.89546  SlogP: 1.4028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164379  Sterimol/B1: 2.90681  Sterimol/B2: 3.47309  Sterimol/B3: 4.39939
  Sterimol/B4: 5.92265  Sterimol/L: 13.1801 
 
 Surface and Volume Properties
  Accessible surface: 448.917  Positive charged surface: 226.583  Negative charged surface: 222.334  Volume: 228.625
  Hydrophobic surface: 206.503  Hydrophilic surface: 242.414
 
 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


MMs00477442
AURORAFEINCHEMIE-ZINC06664562