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ASINEX-ZINC00179283

 MMsINC code: MMs00085816
Type: Neutral
Formula: C14H14N4O3
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)c1n[nH]c2c1CCC2
InChI:   InChI=1/C14H14N4O3/c19-9-5-4-8(12(20)6-9)7-15-18-14(21)13-10-2-1-3-11(10)16-17-13/h4-7,19-20H,1-3H2,(H,16,17)(H,18,21)/b15-7+

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Potential Energy
Epot(MMFF94)=111.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.291 g/mol  logS: -1.9768  SlogP: 1.07344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00918695  Sterimol/B1: 2.56705  Sterimol/B2: 2.91501  Sterimol/B3: 3.40592
  Sterimol/B4: 4.77572  Sterimol/L: 17.4051 
 
 Surface and Volume Properties
  Accessible surface: 521.929  Positive charged surface: 368.759  Negative charged surface: 153.17  Volume: 258.375
  Hydrophobic surface: 296.052  Hydrophilic surface: 225.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.