MMsINC Database Search


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MMsINC code: MMs00829074

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂

SMILES:

Clc1ccc(NC(=O)c2cccnc2Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H16ClN3O2/c1-25-16-10-8-14(9-11-16)22-18-17(3-2-12-21-18)19(24)23-15-6-4-13(20)5-7-15/h2-12H,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.97 kcal/mol

Physical Properties
Molecular Weight: 353.809 g/mol	logS: -4.81298	SlogP: 4.7395	Reactive groups: 0

Topological Properties
Globularity: 0.0170253	Sterimol/B1: 2.67337	Sterimol/B2: 3.00988	Sterimol/B3: 4.23595
Sterimol/B4: 7.20285	Sterimol/L: 19.1273

Surface and Volume Properties
Accessible surface: 609.999	Positive charged surface: 354.139	Negative charged surface: 255.86	Volume: 322.75
Hydrophobic surface: 553.193	Hydrophilic surface: 56.806

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

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Ions/Tautomers related molecules: no related molecules available.