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IBS-ZINC03851894

 MMsINC code: MMs01871018
Type: Ionized
Formula: C17H16N3O3-
SMILES:   O=C1N=C(NC1(C(C)C)C)c1nc2c(cc1C(=O)[O-])cccc2
InChI:   InChI=1/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/p-1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.333 g/mol  logS: -4.1912  SlogP: 0.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684168  Sterimol/B1: 3.15387  Sterimol/B2: 3.2751  Sterimol/B3: 4.74622
  Sterimol/B4: 6.58095  Sterimol/L: 15.554 
 
 Surface and Volume Properties
  Accessible surface: 524.014  Positive charged surface: 282.048  Negative charged surface: 236.834  Volume: 287
  Hydrophobic surface: 328.104  Hydrophilic surface: 195.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01871017
IBS-ZINC03851894