MMsINC Database Search


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MMsINC code: MMs00639822

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1cc(ccc1C)C(=O)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2349 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -8.01678	SlogP: 5.10392	Reactive groups: 0

Topological Properties
Globularity: 0.0133303	Sterimol/B1: 3.15621	Sterimol/B2: 3.24776	Sterimol/B3: 3.94975
Sterimol/B4: 7.84092	Sterimol/L: 18.9367

Surface and Volume Properties
Accessible surface: 612.211	Positive charged surface: 325.454	Negative charged surface: 286.757	Volume: 328.875
Hydrophobic surface: 515.492	Hydrophilic surface: 96.719

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.