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PUBCHEM-ZINC05113866

 MMsINC code: MMs03201971
Type: Neutral
Formula: C7H16N4O3
SMILES:   OC(=O)C(N)CCC\N=C\NNCO
InChI:   InChI=1/C7H16N4O3/c8-6(7(13)14)2-1-3-9-4-10-11-5-12/h4,6,11-12H,1-3,5,8H2,(H,9,10)(H,13,14)/t6-/m0/s1

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

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.23 g/mol  logS: 0.95485  SlogP: -1.7492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367127  Sterimol/B1: 2.62037  Sterimol/B2: 3.30206  Sterimol/B3: 3.44707
  Sterimol/B4: 4.17693  Sterimol/L: 16.6748 
 
 Surface and Volume Properties
  Accessible surface: 454.506  Positive charged surface: 337.465  Negative charged surface: 117.041  Volume: 192.75
  Hydrophobic surface: 161.255  Hydrophilic surface: 293.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.