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PUBCHEM-ZINC05409225

 MMsINC code: MMs03260027
Type: Neutral
Formula: C10H9N3O6
SMILES:   OC(C(O)C(O)=O)c1[nH]c2cc([N+](=O)[O-])ccc2n1
InChI:   InChI=1/C10H9N3O6/c14-7(8(15)10(16)17)9-11-5-2-1-4(13(18)19)3-6(5)12-9/h1-3,7-8,14-15H,(H,11,12)(H,16,17)/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.197 g/mol  logS: -1.99095  SlogP: 0.0455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350295  Sterimol/B1: 3.0072  Sterimol/B2: 3.01265  Sterimol/B3: 3.5933
  Sterimol/B4: 4.8413  Sterimol/L: 15.1708 
 
 Surface and Volume Properties
  Accessible surface: 444.538  Positive charged surface: 219.233  Negative charged surface: 225.305  Volume: 210
  Hydrophobic surface: 161.891  Hydrophilic surface: 282.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03260028
PUBCHEM-ZINC05409225