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CHEMBLOCK-ZINC00129325

 MMsINC code: MMs00500897
Type: Neutral
Formula: C11H9N5O3
SMILES:   o1nc(nc1-c1ccc(OC)cc1)-c1nonc1N
InChI:   InChI=1/C11H9N5O3/c1-17-7-4-2-6(3-5-7)11-13-10(16-18-11)8-9(12)15-19-14-8/h2-5H,1H3,(H2,12,15)

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Potential Energy
Epot(MMFF94)=105.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.225 g/mol  logS: -4.72806  SlogP: 1.3774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00338207  Sterimol/B1: 2.37465  Sterimol/B2: 2.37545  Sterimol/B3: 3.38844
  Sterimol/B4: 4.92166  Sterimol/L: 16.2514 
 
 Surface and Volume Properties
  Accessible surface: 463.835  Positive charged surface: 280.002  Negative charged surface: 183.834  Volume: 218.75
  Hydrophobic surface: 239.719  Hydrophilic surface: 224.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.