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MMsINC code: MMs00357387

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₃

SMILES:

Clc1ccc(N2N=C(C)\C(=C/c3[nH]ccc3)\C2=O)cc1C(O)=O

InChI:

InChI=1/C16H12ClN3O3/c1-9-12(7-10-3-2-6-18-10)15(21)20(19-9)11-4-5-14(17)13(8-11)16(22)23/h2-8,18H,1H3,(H,22,23)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.458 kcal/mol

Physical Properties
Molecular Weight: 329.743 g/mol	logS: -3.75836	SlogP: 3.1724	Reactive groups: 0

Topological Properties
Globularity: 0.0181952	Sterimol/B1: 2.46535	Sterimol/B2: 3.11563	Sterimol/B3: 3.22548
Sterimol/B4: 6.19857	Sterimol/L: 17.147

Surface and Volume Properties
Accessible surface: 536.856	Positive charged surface: 268.89	Negative charged surface: 267.966	Volume: 282.625
Hydrophobic surface: 364.519	Hydrophilic surface: 172.337

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00357388
ASINEX-ZINC04641513