MMsINC Database Search


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MMsINC code: MMs02769516

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O₂

SMILES:

Clc1cc(C(Nc2noc(c2)C)c2ccc(Cl)cc2)c(O)c2ncccc12

InChI:

InChI=1/C20H15Cl2N3O2/c1-11-9-17(25-27-11)24-18(12-4-6-13(21)7-5-12)15-10-16(22)14-3-2-8-23-19(14)20(15)26/h2-10,18,26H,1H3,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.156 kcal/mol

Physical Properties
Molecular Weight: 400.265 g/mol	logS: -5.68331	SlogP: 5.84062	Reactive groups: 0

Topological Properties
Globularity: 0.182585	Sterimol/B1: 2.39523	Sterimol/B2: 3.22935	Sterimol/B3: 6.10586
Sterimol/B4: 9.76293	Sterimol/L: 16.2292

Surface and Volume Properties
Accessible surface: 627.301	Positive charged surface: 285.509	Negative charged surface: 336.048	Volume: 346
Hydrophobic surface: 530.49	Hydrophilic surface: 96.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.