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BACHEM-ZINC04899732

 MMsINC code: MMs00485260
Type: Neutral
Formula: C8H15N3O2
SMILES:   O=C(N)C1N(CCC1)C(=O)C(N)C
InChI:   InChI=1/C8H15N3O2/c1-5(9)8(13)11-4-2-3-6(11)7(10)12/h5-6H,2-4,9H2,1H3,(H2,10,12)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=57.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.227 g/mol  logS: -0.50663  SlogP: -1.1901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155919  Sterimol/B1: 2.11671  Sterimol/B2: 4.17106  Sterimol/B3: 4.17779
  Sterimol/B4: 4.30079  Sterimol/L: 10.6547 
 
 Surface and Volume Properties
  Accessible surface: 376.782  Positive charged surface: 279.338  Negative charged surface: 97.4441  Volume: 177
  Hydrophobic surface: 183.678  Hydrophilic surface: 193.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00485261
BACHEM-ZINC04899732