MMsINC Database Search


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MMsINC code: MMs02119216

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1ncc(cc1)Cn1c2c(cc1C(OC)=O)cccc2

InChI:

InChI=1/C16H13ClN2O2/c1-21-16(20)14-8-12-4-2-3-5-13(12)19(14)10-11-6-7-15(17)18-9-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5392 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -3.65875	SlogP: 3.791	Reactive groups: 0

Topological Properties
Globularity: 0.125458	Sterimol/B1: 2.68349	Sterimol/B2: 3.29713	Sterimol/B3: 4.53016
Sterimol/B4: 8.78524	Sterimol/L: 12.7631

Surface and Volume Properties
Accessible surface: 505.001	Positive charged surface: 262.21	Negative charged surface: 237.253	Volume: 275.875
Hydrophobic surface: 431.565	Hydrophilic surface: 73.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.