MMsINC Database Search


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MMsINC code: MMs02112430

Type: Neutral
Formula: C₁₈H₁₂ClN₃O

SMILES:

Clc1nc(nc(-c2ccccc2OC)c1C#N)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8198 kcal/mol

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

Topological Properties
Globularity: 0.0792003	Sterimol/B1: 2.11268	Sterimol/B2: 2.14489	Sterimol/B3: 4.8747
Sterimol/B4: 9.44451	Sterimol/L: 14.5582

Surface and Volume Properties
Accessible surface: 552.857	Positive charged surface: 283.349	Negative charged surface: 261.068	Volume: 298.375
Hydrophobic surface: 465.16	Hydrophilic surface: 87.697

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.