MMsINC Database Search


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MMsINC code: MMs00762224

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(cc1C)-c1oc2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8408 kcal/mol

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

Topological Properties
Globularity: 0.0062384	Sterimol/B1: 2.11876	Sterimol/B2: 2.25739	Sterimol/B3: 2.84739
Sterimol/B4: 6.93591	Sterimol/L: 21.2179

Surface and Volume Properties
Accessible surface: 609.955	Positive charged surface: 318.312	Negative charged surface: 291.643	Volume: 327.5
Hydrophobic surface: 521.263	Hydrophilic surface: 88.692

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.