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CHEMBLOCK-ZINC00166807

 MMsINC code: MMs00501962
Type: Neutral
Formula: C11H9N3O5
SMILES:   o1nc(nc1CCC(O)=O)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H9N3O5/c15-10(16)6-5-9-12-11(13-19-9)7-1-3-8(4-2-7)14(17)18/h1-4H,5-6H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=56.2038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.209 g/mol  logS: -3.88675  SlogP: 1.66197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279673  Sterimol/B1: 2.5927  Sterimol/B2: 2.84377  Sterimol/B3: 3.15678
  Sterimol/B4: 5.16241  Sterimol/L: 16.7602 
 
 Surface and Volume Properties
  Accessible surface: 465.485  Positive charged surface: 224.601  Negative charged surface: 240.883  Volume: 215.875
  Hydrophobic surface: 237.437  Hydrophilic surface: 228.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00501963
CHEMBLOCK-ZINC00166807