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IBS-ZINC03897857

 MMsINC code: MMs01872240
Type: Neutral
Formula: C19H16N6O2
SMILES:   O(C)c1cc(ccc1O)\C=N\Nc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C19H16N6O2/c1-27-17-9-13(7-8-16(17)26)10-22-24-18-15-11-23-25(19(15)21-12-20-18)14-5-3-2-4-6-14/h2-12,26H,1H3,(H,20,21,24)/b22-10+

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Potential Energy
Epot(MMFF94)=124.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.377 g/mol  logS: -4.67455  SlogP: 2.9757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00722803  Sterimol/B1: 2.27569  Sterimol/B2: 2.5172  Sterimol/B3: 2.92922
  Sterimol/B4: 6.75761  Sterimol/L: 20.8348 
 
 Surface and Volume Properties
  Accessible surface: 644.258  Positive charged surface: 431.559  Negative charged surface: 206.589  Volume: 332.125
  Hydrophobic surface: 473.789  Hydrophilic surface: 170.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.