MMsINC Database Search


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MMsINC code: MMs01338235

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)CN1C(=O)C(NC1=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16ClN3O2/c20-14-7-5-12(6-8-14)11-23-18(24)17(22-19(23)25)9-13-10-21-16-4-2-1-3-15(13)16/h1-8,10,17,21H,9,11H2,(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7718 kcal/mol

Physical Properties
Molecular Weight: 353.809 g/mol	logS: -4.65595	SlogP: 3.75077	Reactive groups: 0

Topological Properties
Globularity: 0.0798057	Sterimol/B1: 2.54496	Sterimol/B2: 3.79131	Sterimol/B3: 4.11318
Sterimol/B4: 6.78874	Sterimol/L: 16.927

Surface and Volume Properties
Accessible surface: 590.012	Positive charged surface: 302.252	Negative charged surface: 283.578	Volume: 320.25
Hydrophobic surface: 452.571	Hydrophilic surface: 137.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.