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CHEMBRIDGE-ZINC00470488

 MMsINC code: MMs00626651
Type: Neutral
Formula: C11H15N5O2
SMILES:   O(C(=O)c1ccc(NC(NC(N)=N)=N)cc1)CC
InChI:   InChI=1/C11H15N5O2/c1-2-18-9(17)7-3-5-8(6-4-7)15-11(14)16-10(12)13/h3-6H,2H2,1H3,(H6,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=19.0735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.274 g/mol  logS: -2.87317  SlogP: 0.69304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285965  Sterimol/B1: 2.50305  Sterimol/B2: 3.42159  Sterimol/B3: 3.53736
  Sterimol/B4: 4.18033  Sterimol/L: 17.6223 
 
 Surface and Volume Properties
  Accessible surface: 493.881  Positive charged surface: 335.202  Negative charged surface: 158.679  Volume: 232.625
  Hydrophobic surface: 238.481  Hydrophilic surface: 255.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs00626652
CHEMBRIDGE-ZINC00470488