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PUBCHEM-ZINC02575251

 MMsINC code: MMs02903493
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1N(CC)C(=O)N(CC)C(N)=C1N
InChI:   InChI=1/C8H14N4O2/c1-3-11-6(10)5(9)7(13)12(4-2)8(11)14/h3-4,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=19.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: -0.65852  SlogP: -0.6231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101193  Sterimol/B1: 2.15215  Sterimol/B2: 2.17213  Sterimol/B3: 3.55465
  Sterimol/B4: 6.8994  Sterimol/L: 10.9499 
 
 Surface and Volume Properties
  Accessible surface: 386.17  Positive charged surface: 281.255  Negative charged surface: 104.916  Volume: 184.375
  Hydrophobic surface: 184.568  Hydrophilic surface: 201.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.