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PUBCHEM-ZINC05157596

 MMsINC code: MMs03214023
Type: Neutral
Formula: C9H18N4O2
SMILES:   OC(=O)C(N)CCCN\C(=N/CC=C)\N
InChI:   InChI=1/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=1.21902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.269 g/mol  logS: -0.39206  SlogP: -0.7312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047943  Sterimol/B1: 2.43643  Sterimol/B2: 2.83224  Sterimol/B3: 3.18235
  Sterimol/B4: 6.26639  Sterimol/L: 15.5669 
 
 Surface and Volume Properties
  Accessible surface: 479.83  Positive charged surface: 336.962  Negative charged surface: 142.868  Volume: 214
  Hydrophobic surface: 179.659  Hydrophilic surface: 300.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.