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IBS-ZINC04656434

 MMsINC code: MMs01887911
Type: Ionized
Formula: C19H20N3O3-
SMILES:   O(CCC(C)C)c1ccc(cc1)C1=Nc2n(nc(c2)C(=O)[O-])C(=C1)C
InChI:   InChI=1/C19H21N3O3/c1-12(2)8-9-25-15-6-4-14(5-7-15)16-10-13(3)22-18(20-16)11-17(21-22)19(23)24/h4-7,10-12H,8-9H2,1-3H3,(H,23,24)/p-1

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Potential Energy
Epot(MMFF94)=99.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.387 g/mol  logS: -4.96987  SlogP: 2.6667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161282  Sterimol/B1: 2.26666  Sterimol/B2: 2.63288  Sterimol/B3: 3.40265
  Sterimol/B4: 7.36951  Sterimol/L: 21.161 
 
 Surface and Volume Properties
  Accessible surface: 634.36  Positive charged surface: 371.653  Negative charged surface: 262.707  Volume: 329.25
  Hydrophobic surface: 472.682  Hydrophilic surface: 161.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01887910
IBS-ZINC04656434