MMsINC Database Search


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MMsINC code: MMs02105508

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)CNC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H13ClN2O/c17-12-7-5-11(6-8-12)9-19-16(20)14-10-18-15-4-2-1-3-13(14)15/h1-8,10,18H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4646 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -4.3231	SlogP: 4.0177	Reactive groups: 0

Topological Properties
Globularity: 0.0478696	Sterimol/B1: 2.52201	Sterimol/B2: 3.6184	Sterimol/B3: 3.61882
Sterimol/B4: 5.584	Sterimol/L: 17.5543

Surface and Volume Properties
Accessible surface: 524.762	Positive charged surface: 250.581	Negative charged surface: 268.337	Volume: 268.625
Hydrophobic surface: 432.286	Hydrophilic surface: 92.476

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