MMsINC Database Search


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MMsINC code: MMs00762223

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(cc1C)-c1oc2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0661 kcal/mol

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

Topological Properties
Globularity: 0.00663289	Sterimol/B1: 2.11649	Sterimol/B2: 2.22142	Sterimol/B3: 3.35814
Sterimol/B4: 6.90532	Sterimol/L: 20.0007

Surface and Volume Properties
Accessible surface: 608.239	Positive charged surface: 318.02	Negative charged surface: 290.219	Volume: 330
Hydrophobic surface: 519.548	Hydrophilic surface: 88.691

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.