MMsINC Database Search


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MMsINC code: MMs03248655

Type: Neutral
Formula: C₁₄H₁₂ClN₃

SMILES:

Clc1ccccc1-c1c(C)c(nc(N)c1C#N)C

InChI:

InChI=1/C14H12ClN3/c1-8-9(2)18-14(17)11(7-16)13(8)10-5-3-4-6-12(10)15/h3-6H,1-2H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5388 kcal/mol

Physical Properties
Molecular Weight: 257.724 g/mol	logS: -4.14434	SlogP: 3.47272	Reactive groups: 0

Topological Properties
Globularity: 0.144764	Sterimol/B1: 2.16394	Sterimol/B2: 3.62919	Sterimol/B3: 4.75652
Sterimol/B4: 7.85265	Sterimol/L: 12.3109

Surface and Volume Properties
Accessible surface: 456.8	Positive charged surface: 241.844	Negative charged surface: 214.682	Volume: 242.75
Hydrophobic surface: 321.825	Hydrophilic surface: 134.975

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.