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PUBCHEM-ZINC06584893

 MMsINC code: MMs03809566
Type: Neutral
Formula: C8H10N4O2
SMILES:   O=C(NCCC(=O)N)c1nccnc1
InChI:   InChI=1/C8H10N4O2/c9-7(13)1-2-12-8(14)6-5-10-3-4-11-6/h3-5H,1-2H2,(H2,9,13)(H,12,14)

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Potential Energy
Epot(MMFF94)=40.4119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.194 g/mol  logS: 0.67187  SlogP: -0.9182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112678  Sterimol/B1: 2.37396  Sterimol/B2: 2.37672  Sterimol/B3: 3.39772
  Sterimol/B4: 4.50517  Sterimol/L: 14.454 
 
 Surface and Volume Properties
  Accessible surface: 393.957  Positive charged surface: 302.357  Negative charged surface: 91.5997  Volume: 176.5
  Hydrophobic surface: 206.623  Hydrophilic surface: 187.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.