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IBS-ZINC02133489

 MMsINC code: MMs01793477
Type: Ionized
Formula: C17H20N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(CC(C)C)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C17H21N3O4/c1-10(2)8-14(15(21)19-11(3)17(23)24)20-9-18-13-7-5-4-6-12(13)16(20)22/h4-7,9-11,14H,8H2,1-3H3,(H,19,21)(H,23,24)/p-1/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -4.29723  SlogP: 0.4715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145226  Sterimol/B1: 2.30785  Sterimol/B2: 3.24556  Sterimol/B3: 4.38915
  Sterimol/B4: 9.52429  Sterimol/L: 16.1343 
 
 Surface and Volume Properties
  Accessible surface: 580.817  Positive charged surface: 333.685  Negative charged surface: 247.132  Volume: 315.25
  Hydrophobic surface: 363.116  Hydrophilic surface: 217.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01793476
IBS-ZINC02133489