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MMsINC code: MMs02280873

Type: Ionized
Formula: C₁₆H₁₆N₃O₄-

SMILES:

Oc1ccc(cc1)CC(NC(=O)NNc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H17N3O4/c20-13-8-6-11(7-9-13)10-14(15(21)22)17-16(23)19-18-12-4-2-1-3-5-12/h1-9,14,18,20H,10H2,(H,21,22)(H2,17,19,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7613 kcal/mol

Physical Properties
Molecular Weight: 314.321 g/mol	logS: -2.84919	SlogP: 0.37947	Reactive groups: 0

Topological Properties
Globularity: 0.11185	Sterimol/B1: 2.53032	Sterimol/B2: 4.05092	Sterimol/B3: 4.92902
Sterimol/B4: 7.75219	Sterimol/L: 14.3164

Surface and Volume Properties
Accessible surface: 542.406	Positive charged surface: 290.962	Negative charged surface: 251.444	Volume: 290.5
Hydrophobic surface: 338.32	Hydrophilic surface: 204.086

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02280872
NCID-ZINC01638360