MMsINC Database Search


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MMsINC code: MMs02670837

Type: Neutral
Formula: C₁₂H₈ClN₃

SMILES:

Clc1cc(Nc2ncccc2C#N)ccc1

InChI:

InChI=1/C12H8ClN3/c13-10-4-1-5-11(7-10)16-12-9(8-14)3-2-6-15-12/h1-7H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2508 kcal/mol

Physical Properties
Molecular Weight: 229.67 g/mol	logS: -3.14354	SlogP: 3.35028	Reactive groups: 0

Topological Properties
Globularity: 0.0437793	Sterimol/B1: 2.11579	Sterimol/B2: 3.80176	Sterimol/B3: 4.46477
Sterimol/B4: 5.60112	Sterimol/L: 12.3064

Surface and Volume Properties
Accessible surface: 432.788	Positive charged surface: 212.088	Negative charged surface: 220.699	Volume: 210.25
Hydrophobic surface: 338.065	Hydrophilic surface: 94.723

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.