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NANOSIN-ZINC04756448

 MMsINC code: MMs02212418
Type: Neutral
Formula: C8H17N3O2
SMILES:   O=C(NCCCN(C)C)\C(=N\O)\C
InChI:   InChI=1/C8H17N3O2/c1-7(10-13)8(12)9-5-4-6-11(2)3/h13H,4-6H2,1-3H3,(H,9,12)/b10-7-

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Potential Energy
Epot(MMFF94)=52.9889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.243 g/mol  logS: -0.0167  SlogP: -0.0956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371019  Sterimol/B1: 1.969  Sterimol/B2: 2.55384  Sterimol/B3: 3.33709
  Sterimol/B4: 5.22494  Sterimol/L: 14.3167 
 
 Surface and Volume Properties
  Accessible surface: 432.905  Positive charged surface: 346.534  Negative charged surface: 86.3703  Volume: 191.125
  Hydrophobic surface: 309.396  Hydrophilic surface: 123.509
 
 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


MMs02212419
NANOSIN-ZINC04756448