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ASINEX-ZINC00232842

 MMsINC code: MMs00095182
Type: Neutral
Formula: C19H18N4O2
SMILES:   Oc1ccccc1\C=N\NC(=O)c1[nH]nc(c1)-c1ccc(cc1)CC
InChI:   InChI=1/C19H18N4O2/c1-2-13-7-9-14(10-8-13)16-11-17(22-21-16)19(25)23-20-12-15-5-3-4-6-18(15)24/h3-12,24H,2H2,1H3,(H,21,22)(H,23,25)/b20-12+

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Potential Energy
Epot(MMFF94)=93.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -5.14948  SlogP: 3.10857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00695091  Sterimol/B1: 2.06494  Sterimol/B2: 3.50594  Sterimol/B3: 3.59455
  Sterimol/B4: 4.47844  Sterimol/L: 22.1349 
 
 Surface and Volume Properties
  Accessible surface: 624.74  Positive charged surface: 372.598  Negative charged surface: 252.142  Volume: 325.875
  Hydrophobic surface: 428.076  Hydrophilic surface: 196.664
 
 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.