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ASINEX-ZINC04713129

 MMsINC code: MMs00362577
Type: Neutral
Formula: C16H16N6O2
SMILES:   Oc1cc(O)ccc1\C=N\Nc1ncnc(-n2nc(cc2C)C)c1
InChI:   InChI=1/C16H16N6O2/c1-10-5-11(2)22(21-10)16-7-15(17-9-18-16)20-19-8-12-3-4-13(23)6-14(12)24/h3-9,23-24H,1-2H3,(H,17,18,20)/b19-8+

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Potential Energy
Epot(MMFF94)=91.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.344 g/mol  logS: -2.58908  SlogP: 2.13634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00879311  Sterimol/B1: 2.40104  Sterimol/B2: 2.51927  Sterimol/B3: 3.46198
  Sterimol/B4: 7.04362  Sterimol/L: 19.1522 
 
 Surface and Volume Properties
  Accessible surface: 596.072  Positive charged surface: 403.106  Negative charged surface: 192.966  Volume: 302.375
  Hydrophobic surface: 392.153  Hydrophilic surface: 203.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.