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BACHEM-ZINC02575533

 MMsINC code: MMs00484534
Type: Neutral
Formula: C8H17N3O2
SMILES:   O=C(N)C(NC(=O)C)CCCCN
InChI:   InChI=1/C8H17N3O2/c1-6(12)11-7(8(10)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H2,10,13)(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=17.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.243 g/mol  logS: -0.3457  SlogP: -0.8946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763292  Sterimol/B1: 2.15183  Sterimol/B2: 2.7201  Sterimol/B3: 3.29839
  Sterimol/B4: 7.7043  Sterimol/L: 12.185 
 
 Surface and Volume Properties
  Accessible surface: 421.301  Positive charged surface: 309.614  Negative charged surface: 111.687  Volume: 191.375
  Hydrophobic surface: 214.217  Hydrophilic surface: 207.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00484535
BACHEM-ZINC02575533