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ASINEX-ZINC00186427

 MMsINC code: MMs00087638
Type: Neutral
Formula: C15H16N4O3
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)c1n[nH]c2c1CCCC2
InChI:   InChI=1/C15H16N4O3/c20-10-6-5-9(13(21)7-10)8-16-19-15(22)14-11-3-1-2-4-12(11)17-18-14/h5-8,20-21H,1-4H2,(H,17,18)(H,19,22)/b16-8+

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Potential Energy
Epot(MMFF94)=89.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.318 g/mol  logS: -2.49202  SlogP: 1.46354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109097  Sterimol/B1: 2.89026  Sterimol/B2: 3.01873  Sterimol/B3: 3.61107
  Sterimol/B4: 4.93635  Sterimol/L: 18.0602 
 
 Surface and Volume Properties
  Accessible surface: 540.323  Positive charged surface: 386.112  Negative charged surface: 154.211  Volume: 272.625
  Hydrophobic surface: 320.135  Hydrophilic surface: 220.188
 
 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.