MMsINC Database Search


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MMsINC code: MMs02092740

Type: Neutral
Formula: C₁₈H₁₂ClN₃O

SMILES:

Clc1nc(nc(-c2cc(OC)ccc2)c1C#N)-c1ccccc1

InChI:

InChI=1/C18H12ClN3O/c1-23-14-9-5-8-13(10-14)16-15(11-20)17(19)22-18(21-16)12-6-3-2-4-7-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2996 kcal/mol

Physical Properties
Molecular Weight: 321.767 g/mol	logS: -6.81544	SlogP: 4.34428	Reactive groups: 0

Topological Properties
Globularity: 0.0218365	Sterimol/B1: 2.25434	Sterimol/B2: 2.48306	Sterimol/B3: 3.46379
Sterimol/B4: 9.27416	Sterimol/L: 15.147

Surface and Volume Properties
Accessible surface: 553.747	Positive charged surface: 278.622	Negative charged surface: 266.009	Volume: 295.875
Hydrophobic surface: 458.216	Hydrophilic surface: 95.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.