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MMsINC code: MMs01343478

Type: Ionized
Formula: C₁₇H₁₈N₃O₄-

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)[O-])CC(=O)NC1CCCCC1

InChI:

InChI=1/C17H19N3O4/c21-14(18-11-6-2-1-3-7-11)10-20-16(22)13-9-5-4-8-12(13)15(19-20)17(23)24/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,21)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4087 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -3.98546	SlogP: 0.0453	Reactive groups: 0

Topological Properties
Globularity: 0.131542	Sterimol/B1: 2.85835	Sterimol/B2: 3.33103	Sterimol/B3: 5.81584
Sterimol/B4: 6.76891	Sterimol/L: 14.6687

Surface and Volume Properties
Accessible surface: 553.923	Positive charged surface: 330.724	Negative charged surface: 223.2	Volume: 301.25
Hydrophobic surface: 387.5	Hydrophilic surface: 166.423

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01343477
ENAMINE-ZINC03272703