MMsINC Database Search


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MMsINC code: MMs00341375

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1NC(=O)c1cccnc1)-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C20H14ClN3O2/c1-12-4-7-16-18(9-12)26-20(24-16)13-5-6-15(21)17(10-13)23-19(25)14-3-2-8-22-11-14/h2-11H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6824 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -6.62061	SlogP: 5.10392	Reactive groups: 0

Topological Properties
Globularity: 0.00700678	Sterimol/B1: 2.54531	Sterimol/B2: 2.62176	Sterimol/B3: 4.23412
Sterimol/B4: 7.41689	Sterimol/L: 18.7435

Surface and Volume Properties
Accessible surface: 619.409	Positive charged surface: 341.772	Negative charged surface: 277.637	Volume: 326.5
Hydrophobic surface: 535.015	Hydrophilic surface: 84.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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.