MMsINC Database Search


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MMsINC code: MMs03088413

Type: Neutral
Formula: C₁₈H₁₁ClN₂O

SMILES:

Clc1ccc(Oc2ncc(cc2C#N)-c2ccccc2)cc1

InChI:

InChI=1/C18H11ClN2O/c19-16-6-8-17(9-7-16)22-18-14(11-20)10-15(12-21-18)13-4-2-1-3-5-13/h1-10,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6387 kcal/mol

Physical Properties
Molecular Weight: 306.752 g/mol	logS: -5.73231	SlogP: 5.06598	Reactive groups: 0

Topological Properties
Globularity: 0.0452244	Sterimol/B1: 3.43821	Sterimol/B2: 3.44786	Sterimol/B3: 3.75664
Sterimol/B4: 7.70884	Sterimol/L: 16.5968

Surface and Volume Properties
Accessible surface: 548.681	Positive charged surface: 250.094	Negative charged surface: 287.516	Volume: 285.125
Hydrophobic surface: 465.565	Hydrophilic surface: 83.116

Pharmacophoric Properties
Hydrogen bond donors: 0	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.