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ASINEX-ZINC00336908

 MMsINC code: MMs00120429
Type: Neutral
Formula: C19H18N4O2
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)c1[nH]nc(c1)-c1ccc(cc1)CC
InChI:   InChI=1/C19H18N4O2/c1-2-13-3-7-15(8-4-13)17-11-18(22-21-17)19(25)23-20-12-14-5-9-16(24)10-6-14/h3-12,24H,2H2,1H3,(H,21,22)(H,23,25)/b20-12+

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Potential Energy
Epot(MMFF94)=83.2828 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: 0.00650394  Sterimol/B1: 2.03059  Sterimol/B2: 3.45764  Sterimol/B3: 3.59151
  Sterimol/B4: 4.44343  Sterimol/L: 22.6907 
 
 Surface and Volume Properties
  Accessible surface: 639.419  Positive charged surface: 371.706  Negative charged surface: 267.713  Volume: 323
  Hydrophobic surface: 421.571  Hydrophilic surface: 217.848
 
 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


MMs00120430
ASINEX-ZINC00336908