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PUBCHEM-ZINC05133227

 MMsINC code: MMs03208141
Type: Neutral
Formula: C8H12N4O3
SMILES:   OC(=O)C(NC(=O)CN)CC1N=CN=C1
InChI:   InChI=1/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-6H,1-2,9H2,(H,12,13)(H,14,15)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=46.9677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -0.3066  SlogP: -1.6141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090344  Sterimol/B1: 2.79304  Sterimol/B2: 3.26804  Sterimol/B3: 3.98066
  Sterimol/B4: 6.67786  Sterimol/L: 11.9605 
 
 Surface and Volume Properties
  Accessible surface: 409.439  Positive charged surface: 302.36  Negative charged surface: 107.078  Volume: 190.75
  Hydrophobic surface: 142.563  Hydrophilic surface: 266.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.