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PUBCHEM-ZINC05851595

 MMsINC code: MMs03417066
Type: Neutral
Formula: C8H7N5O3
SMILES:   O1CC2N(C3=C(NC(=NC3=O)N)N=C2)C1=O
InChI:   InChI=1/C8H7N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h1,3H,2H2,(H3,9,11,12,14)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=35.2206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.176 g/mol  logS: -1.60252  SlogP: -1.4948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335157  Sterimol/B1: 2.34982  Sterimol/B2: 3.13991  Sterimol/B3: 3.91897
  Sterimol/B4: 4.6445  Sterimol/L: 11.8213 
 
 Surface and Volume Properties
  Accessible surface: 368.433  Positive charged surface: 259.959  Negative charged surface: 108.474  Volume: 173
  Hydrophobic surface: 97.4454  Hydrophilic surface: 270.9876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.