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PUBCHEM-ZINC05413219

 MMsINC code: MMs03261198
Type: Neutral
Formula: C9H18N4O2
SMILES:   OC(=O)C(N)CCC\N=C/NNC1CC1
InChI:   InChI=1/C9H18N4O2/c10-8(9(14)15)2-1-5-11-6-12-13-7-3-4-7/h6-8,13H,1-5,10H2,(H,11,12)(H,14,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=3.10488e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.269 g/mol  logS: -0.09457  SlogP: -0.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500404  Sterimol/B1: 2.51221  Sterimol/B2: 2.59052  Sterimol/B3: 3.60758
  Sterimol/B4: 4.83107  Sterimol/L: 16.0655 
 
 Surface and Volume Properties
  Accessible surface: 480.78  Positive charged surface: 345.637  Negative charged surface: 135.143  Volume: 212.375
  Hydrophobic surface: 228.513  Hydrophilic surface: 252.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.