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MMsINC code: MMs01185674

Type: Ionized
Formula: C₁₆H₁₈N₃O₃-

SMILES:

O=C(NCCc1nc2cc(ccc2n1CC)C(=O)[O-])C1CC1

InChI:

InChI=1/C16H19N3O3/c1-2-19-13-6-5-11(16(21)22)9-12(13)18-14(19)7-8-17-15(20)10-3-4-10/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.23 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -2.60393	SlogP: 0.75477	Reactive groups: 0

Topological Properties
Globularity: 0.0443716	Sterimol/B1: 2.51157	Sterimol/B2: 2.604	Sterimol/B3: 4.02896
Sterimol/B4: 7.31688	Sterimol/L: 17.6471

Surface and Volume Properties
Accessible surface: 544.933	Positive charged surface: 334.727	Negative charged surface: 210.206	Volume: 290.375
Hydrophobic surface: 342.952	Hydrophilic surface: 201.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01185673
COMGENEX-ZINC06690347