MMsINC Database Search


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MMsINC code: MMs00090721

Type: Neutral
Formula: C₁₄H₁₂ClN₃

SMILES:

Clc1cc(Nc2nc(cc(C)c2C#N)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.284 kcal/mol

Physical Properties
Molecular Weight: 257.724 g/mol	logS: -3.93085	SlogP: 3.96712	Reactive groups: 0

Topological Properties
Globularity: 0.0420048	Sterimol/B1: 3.15106	Sterimol/B2: 3.35632	Sterimol/B3: 4.76166
Sterimol/B4: 5.91142	Sterimol/L: 13.3614

Surface and Volume Properties
Accessible surface: 479.871	Positive charged surface: 236.84	Negative charged surface: 243.031	Volume: 244.25
Hydrophobic surface: 395.541	Hydrophilic surface: 84.33

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.