MMsINC Database Search


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MMsINC code: MMs02632593

Type: Neutral
Formula: C₁₆H₁₂ClN₅

SMILES:

Clc1ncc(cc1)CNC(Nc1ccccc1)=C(C#N)C#N

InChI:

InChI=1/C16H12ClN5/c17-15-7-6-12(10-20-15)11-21-16(13(8-18)9-19)22-14-4-2-1-3-5-14/h1-7,10,21-22H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9895 kcal/mol

Physical Properties
Molecular Weight: 309.76 g/mol	logS: -3.89525	SlogP: 3.46187	Reactive groups: 0

Topological Properties
Globularity: 0.141567	Sterimol/B1: 2.17641	Sterimol/B2: 3.345	Sterimol/B3: 4.46748
Sterimol/B4: 7.83967	Sterimol/L: 15.2375

Surface and Volume Properties
Accessible surface: 555.737	Positive charged surface: 264.579	Negative charged surface: 291.159	Volume: 290.875
Hydrophobic surface: 365.45	Hydrophilic surface: 190.287

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.