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CHEMBRIDGE-ZINC00099076

 MMsINC code: MMs00587847
Type: Neutral
Formula: C10H15N5O
SMILES:   O(CC)c1ccc(NC(NC(N)=N)=N)cc1
InChI:   InChI=1/C10H15N5O/c1-2-16-8-5-3-7(4-6-8)14-10(13)15-9(11)12/h3-6H,2H2,1H3,(H6,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=15.0082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.264 g/mol  logS: -2.54182  SlogP: 0.91504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306268  Sterimol/B1: 2.63862  Sterimol/B2: 2.97972  Sterimol/B3: 3.15542
  Sterimol/B4: 4.37919  Sterimol/L: 16.3138 
 
 Surface and Volume Properties
  Accessible surface: 460.255  Positive charged surface: 320.992  Negative charged surface: 139.262  Volume: 213
  Hydrophobic surface: 234.194  Hydrophilic surface: 226.061
 
 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


MMs00587848
CHEMBRIDGE-ZINC00099076