MMsINC Database Search


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MMsINC code: MMs01766775

Type: Neutral
Formula: C₂₁H₁₂ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc(Oc2ccc(cc2)C#N)c2c(n1)cccc2

InChI:

InChI=1/C21H12ClN3O/c22-16-9-7-15(8-10-16)20-24-19-4-2-1-3-18(19)21(25-20)26-17-11-5-14(13-23)6-12-17/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9942 kcal/mol

Physical Properties
Molecular Weight: 357.8 g/mol	logS: -7.99927	SlogP: 5.61418	Reactive groups: 0

Topological Properties
Globularity: 0.0653521	Sterimol/B1: 2.42431	Sterimol/B2: 3.59627	Sterimol/B3: 3.69958
Sterimol/B4: 10.8891	Sterimol/L: 16.091

Surface and Volume Properties
Accessible surface: 599.939	Positive charged surface: 281.07	Negative charged surface: 308.056	Volume: 328.375
Hydrophobic surface: 493.457	Hydrophilic surface: 106.482

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

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Ions/Tautomers related molecules: no related molecules available.