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MMsINC code: MMs01564764

Type: Ionized
Formula: C₁₇H₁₃ClN₃O₂-

SMILES:

Clc1ccc(N\N=C\c2c3c([nH]c2C)cccc3)cc1C(=O)[O-]

InChI:

InChI=1/C17H14ClN3O2/c1-10-14(12-4-2-3-5-16(12)20-10)9-19-21-11-6-7-15(18)13(8-11)17(22)23/h2-9,20-21H,1H3,(H,22,23)/p-1/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9793 kcal/mol

Physical Properties
Molecular Weight: 326.763 g/mol	logS: -4.57434	SlogP: 2.93922	Reactive groups: 0

Topological Properties
Globularity: 0.00485835	Sterimol/B1: 2.47082	Sterimol/B2: 2.57427	Sterimol/B3: 2.72837
Sterimol/B4: 7.05179	Sterimol/L: 17.6866

Surface and Volume Properties
Accessible surface: 560.772	Positive charged surface: 254.116	Negative charged surface: 301.064	Volume: 296.75
Hydrophobic surface: 410.185	Hydrophilic surface: 150.587

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

MMs01564763
ENAMINE-ZINC04923803