MMsINC Database Search


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MMsINC code: MMs01744915

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(NC(C(OC)=O)C)c2c(n1)cccc2

InChI:

InChI=1/C18H16ClN3O2/c1-11(18(23)24-2)20-17-13-8-4-6-10-15(13)21-16(22-17)12-7-3-5-9-14(12)19/h3-11H,1-2H3,(H,20,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1408 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -6.39747	SlogP: 3.9236	Reactive groups: 0

Topological Properties
Globularity: 0.0491207	Sterimol/B1: 2.10666	Sterimol/B2: 4.81406	Sterimol/B3: 5.00615
Sterimol/B4: 8.3876	Sterimol/L: 15.2325

Surface and Volume Properties
Accessible surface: 574.186	Positive charged surface: 337.556	Negative charged surface: 224.438	Volume: 314.125
Hydrophobic surface: 485.048	Hydrophilic surface: 89.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.