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IFLAB-ZINC02705808

 MMsINC code: MMs01996915
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(C)c1ccccc1NC(=O)c1nnn(c1C)-c1ccccc1C
InChI:   InChI=1/C18H18N4O2/c1-12-8-4-6-10-15(12)22-13(2)17(20-21-22)18(23)19-14-9-5-7-11-16(14)24-3/h4-11H,1-3H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=115.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -3.7062  SlogP: 3.14504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572807  Sterimol/B1: 2.35022  Sterimol/B2: 3.1353  Sterimol/B3: 5.47232
  Sterimol/B4: 6.2209  Sterimol/L: 17.4569 
 
 Surface and Volume Properties
  Accessible surface: 575.123  Positive charged surface: 352.184  Negative charged surface: 222.939  Volume: 312.125
  Hydrophobic surface: 497.932  Hydrophilic surface: 77.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.