MMsINC Database Search


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MMsINC code: MMs01678302

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)COc1ncc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H14ClN3O/c20-15-8-5-13(6-9-15)12-24-18-10-7-14(11-21-18)19-22-16-3-1-2-4-17(16)23-19/h1-11H,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4818 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -6.09593	SlogP: 5.1237	Reactive groups: 0

Topological Properties
Globularity: 0.0249464	Sterimol/B1: 3.18533	Sterimol/B2: 3.6179	Sterimol/B3: 3.61934
Sterimol/B4: 4.96059	Sterimol/L: 21.1721

Surface and Volume Properties
Accessible surface: 600.587	Positive charged surface: 322.689	Negative charged surface: 277.898	Volume: 314
Hydrophobic surface: 540.036	Hydrophilic surface: 60.551

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.