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PUBCHEM-ZINC05575541

 MMsINC code: MMs03311530
Type: Neutral
Formula: C8H15N3O2
SMILES:   O(C(=O)C1NC(=NCCC1)N)CC
InChI:   InChI=1/C8H15N3O2/c1-2-13-7(12)6-4-3-5-10-8(9)11-6/h6H,2-5H2,1H3,(H3,9,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=1.96408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.227 g/mol  logS: -1.09285  SlogP: -0.3838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855723  Sterimol/B1: 2.44022  Sterimol/B2: 3.85818  Sterimol/B3: 4.1688
  Sterimol/B4: 4.6527  Sterimol/L: 12.5604 
 
 Surface and Volume Properties
  Accessible surface: 405.042  Positive charged surface: 315.785  Negative charged surface: 89.2565  Volume: 180
  Hydrophobic surface: 243.465  Hydrophilic surface: 161.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.