MMsINC Database Search


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MMsINC code: MMs03193581

Type: Neutral
Formula: C₁₈H₁₂ClN₃

SMILES:

Clc1ccccc1-c1nc(N)c(C#N)c(c1)-c1ccccc1

InChI:

InChI=1/C18H12ClN3/c19-16-9-5-4-8-13(16)17-10-14(12-6-2-1-3-7-12)15(11-20)18(21)22-17/h1-10H,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7519 kcal/mol

Physical Properties
Molecular Weight: 305.768 g/mol	logS: -6.06566	SlogP: 4.52288	Reactive groups: 0

Topological Properties
Globularity: 0.0728798	Sterimol/B1: 2.53366	Sterimol/B2: 3.36826	Sterimol/B3: 3.69719
Sterimol/B4: 7.6977	Sterimol/L: 14.6328

Surface and Volume Properties
Accessible surface: 530.856	Positive charged surface: 257.652	Negative charged surface: 265.625	Volume: 286.75
Hydrophobic surface: 406.781	Hydrophilic surface: 124.075

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.