MMsINC Database Search


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MMsINC code: MMs01653370

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H18ClN3O2/c20-15-10-8-13(9-11-15)19(25)23-22-18(24)7-3-4-14-12-21-17-6-2-1-5-16(14)17/h1-2,5-6,8-12,21H,3-4,7H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2166 kcal/mol

Physical Properties
Molecular Weight: 355.825 g/mol	logS: -4.75275	SlogP: 3.60517	Reactive groups: 0

Topological Properties
Globularity: 0.0462238	Sterimol/B1: 2.3891	Sterimol/B2: 2.54069	Sterimol/B3: 5.44727
Sterimol/B4: 6.02767	Sterimol/L: 20.4304

Surface and Volume Properties
Accessible surface: 635.453	Positive charged surface: 328.035	Negative charged surface: 302.698	Volume: 330.125
Hydrophobic surface: 486.641	Hydrophilic surface: 148.812

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.