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MAYBRIDGE-ZINC00089335

 MMsINC code: MMs02129942
Type: Neutral
Formula: C11H17N5O3
SMILES:   O(C)c1c(OC)cc(NC(NC(N)=N)=N)cc1OC
InChI:   InChI=1/C11H17N5O3/c1-17-7-4-6(15-11(14)16-10(12)13)5-8(18-2)9(7)19-3/h4-5H,1-3H3,(H6,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=51.8851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.289 g/mol  logS: -2.31537  SlogP: 0.54214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624402  Sterimol/B1: 2.40201  Sterimol/B2: 2.53932  Sterimol/B3: 3.94783
  Sterimol/B4: 8.53094  Sterimol/L: 14.5363 
 
 Surface and Volume Properties
  Accessible surface: 501.822  Positive charged surface: 415.645  Negative charged surface: 86.1767  Volume: 248.625
  Hydrophobic surface: 290.479  Hydrophilic surface: 211.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02129943
MAYBRIDGE-ZINC00089335