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CHEMDIV-ZINC02917289

 MMsINC code: MMs00890765
Type: Neutral
Formula: C17H18N4O4
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)NCC(OCC)=O)C(=CC=C2)C
InChI:   InChI=1/C17H18N4O4/c1-4-25-13(22)9-18-16(23)12-8-11-15(20(12)3)19-14-10(2)6-5-7-21(14)17(11)24/h5-8H,4,9H2,1-3H3,(H,18,23)

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Potential Energy
Epot(MMFF94)=54.8894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.355 g/mol  logS: -2.71256  SlogP: 1.6366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00766099  Sterimol/B1: 2.50388  Sterimol/B2: 2.53428  Sterimol/B3: 4.4991
  Sterimol/B4: 5.44535  Sterimol/L: 19.8045 
 
 Surface and Volume Properties
  Accessible surface: 609.295  Positive charged surface: 387.416  Negative charged surface: 221.879  Volume: 313.5
  Hydrophobic surface: 439.89  Hydrophilic surface: 169.405
 
 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.