MMsINC Database Search


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MMsINC code: MMs02195158

Type: Neutral
Formula: C₁₆H₉ClN₂O₂

SMILES:

Clc1cc2nc([nH]c2cc1)C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C16H9ClN2O2/c17-10-5-6-12-13(8-10)19-15(18-12)11-7-9-3-1-2-4-14(9)21-16(11)20/h1-8H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3527 kcal/mol

Physical Properties
Molecular Weight: 296.713 g/mol	logS: -5.5343	SlogP: 3.6759	Reactive groups: 0

Topological Properties
Globularity: 0.00188531	Sterimol/B1: 2.18278	Sterimol/B2: 2.45374	Sterimol/B3: 2.84833
Sterimol/B4: 5.6844	Sterimol/L: 16.7553

Surface and Volume Properties
Accessible surface: 499.734	Positive charged surface: 228.514	Negative charged surface: 271.22	Volume: 257.125
Hydrophobic surface: 413.378	Hydrophilic surface: 86.356

Pharmacophoric Properties
Hydrogen bond donors: 2	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.