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IBS-ZINC05343422

 MMsINC code: MMs01940584
Type: Neutral
Formula: C16H14N4O2
SMILES:   Oc1ccc(cc1-c1n[nH]c(c1)C(=O)Nc1cccnc1)C
InChI:   InChI=1/C16H14N4O2/c1-10-4-5-15(21)12(7-10)13-8-14(20-19-13)16(22)18-11-3-2-6-17-9-11/h2-9,21H,1H3,(H,18,22)(H,19,20)

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Potential Energy
Epot(MMFF94)=85.4795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -3.19284  SlogP: 2.73802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00810072  Sterimol/B1: 2.43386  Sterimol/B2: 2.44082  Sterimol/B3: 2.74329
  Sterimol/B4: 5.816  Sterimol/L: 18.3382 
 
 Surface and Volume Properties
  Accessible surface: 532.197  Positive charged surface: 336.459  Negative charged surface: 195.738  Volume: 275.875
  Hydrophobic surface: 380.676  Hydrophilic surface: 151.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.