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PUBCHEM-ZINC05764814

 MMsINC code: MMs03378327
Type: Neutral
Formula: C7H16N4O2
SMILES:   OC(=O)C(NC)CCCN=C(N)N
InChI:   InChI=1/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=1.38011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.231 g/mol  logS: -0.0774  SlogP: -1.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824871  Sterimol/B1: 2.35785  Sterimol/B2: 3.00047  Sterimol/B3: 3.23732
  Sterimol/B4: 6.0347  Sterimol/L: 12.5444 
 
 Surface and Volume Properties
  Accessible surface: 419.854  Positive charged surface: 328.751  Negative charged surface: 91.1033  Volume: 182.875
  Hydrophobic surface: 170.793  Hydrophilic surface: 249.061
 
 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


MMs03378328
PUBCHEM-ZINC05764814