MMsINC Database Search


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MMsINC code: MMs01263370

Type: Neutral
Formula: C₁₆H₁₂ClN₃O

SMILES:

Clc1cc\2c(NC(=O)/C/2=C/c2cc(n(C)c2C)C#N)cc1

InChI:

InChI=1/C16H12ClN3O/c1-9-10(5-12(8-18)20(9)2)6-14-13-7-11(17)3-4-15(13)19-16(14)21/h3-7H,1-2H3,(H,19,21)/b14-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8456 kcal/mol

Physical Properties
Molecular Weight: 297.745 g/mol	logS: -3.88144	SlogP: 3.7105	Reactive groups: 0

Topological Properties
Globularity: 0.086152	Sterimol/B1: 2.26402	Sterimol/B2: 3.2593	Sterimol/B3: 4.63717
Sterimol/B4: 7.7052	Sterimol/L: 13.0878

Surface and Volume Properties
Accessible surface: 500.058	Positive charged surface: 258.168	Negative charged surface: 241.89	Volume: 270.375
Hydrophobic surface: 349.235	Hydrophilic surface: 150.823

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.