MMsINC Database Search


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MMsINC code: MMs02983011

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccccc1C\N=C\c1c2c([nH]c1C(O)=O)cccc2

InChI:

InChI=1/C17H13ClN2O2/c18-14-7-3-1-5-11(14)9-19-10-13-12-6-2-4-8-15(12)20-16(13)17(21)22/h1-8,10,20H,9H2,(H,21,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6053 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.40017	SlogP: 4.405	Reactive groups: 0

Topological Properties
Globularity: 0.074977	Sterimol/B1: 2.42546	Sterimol/B2: 2.77896	Sterimol/B3: 5.16511
Sterimol/B4: 7.37245	Sterimol/L: 15.2617

Surface and Volume Properties
Accessible surface: 535.382	Positive charged surface: 290.878	Negative charged surface: 238.835	Volume: 284.25
Hydrophobic surface: 413.045	Hydrophilic surface: 122.337

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.