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IBS-ZINC02205787

 MMsINC code: MMs01802392
Type: Neutral
Formula: C6H9N5O3
SMILES:   OC(=O)C1NC=NN=C1NC(=O)NC
InChI:   InChI=1/C6H9N5O3/c1-7-6(14)10-4-3(5(12)13)8-2-9-11-4/h2-3H,1H3,(H,8,9)(H,12,13)(H2,7,10,11,14)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=43.0325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.17 g/mol  logS: -0.50663  SlogP: -1.6864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756187  Sterimol/B1: 2.79559  Sterimol/B2: 3.19663  Sterimol/B3: 3.6953
  Sterimol/B4: 4.7123  Sterimol/L: 11.853 
 
 Surface and Volume Properties
  Accessible surface: 376.589  Positive charged surface: 277.898  Negative charged surface: 98.6909  Volume: 164.375
  Hydrophobic surface: 126.788  Hydrophilic surface: 249.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01802393
IBS-ZINC02205787