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SIAL-ZINC05399469

 MMsINC code: MMs03931841
Type: Neutral
Formula: C7H6N4O3
SMILES:   O=C1N=C(NC(=C1)C(OC)=O)NC#N
InChI:   InChI=1/C7H6N4O3/c1-14-6(13)4-2-5(12)11-7(10-4)9-3-8/h2H,1H3,(H2,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-18.5839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.15 g/mol  logS: -1.64812  SlogP: -1.40022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00929441  Sterimol/B1: 2.37505  Sterimol/B2: 2.37534  Sterimol/B3: 3.16353
  Sterimol/B4: 5.12631  Sterimol/L: 13.6886 
 
 Surface and Volume Properties
  Accessible surface: 379.02  Positive charged surface: 236.625  Negative charged surface: 142.395  Volume: 162.375
  Hydrophobic surface: 133.236  Hydrophilic surface: 245.784
 
 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.