MMsINC Database Search


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MMsINC code: MMs02096949

Type: Neutral
Formula: C₂₀H₁₄ClN₃O

SMILES:

Clc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1

InChI:

InChI=1/C20H14ClN3O/c21-14-6-11-18-19(12-14)22-13-23-20(18)24-15-7-9-17(10-8-15)25-16-4-2-1-3-5-16/h1-13H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.382 kcal/mol

Physical Properties
Molecular Weight: 347.805 g/mol	logS: -6.583	SlogP: 5.8191	Reactive groups: 0

Topological Properties
Globularity: 0.0514434	Sterimol/B1: 2.33567	Sterimol/B2: 3.43086	Sterimol/B3: 5.38352
Sterimol/B4: 5.85953	Sterimol/L: 19.6161

Surface and Volume Properties
Accessible surface: 591.806	Positive charged surface: 307.792	Negative charged surface: 278.766	Volume: 318.375
Hydrophobic surface: 518.576	Hydrophilic surface: 73.23

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

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Ions/Tautomers related molecules: no related molecules available.