MMsINC Database Search


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MMsINC code: MMs03716803

Type: Neutral
Formula: C₁₆H₁₆ClN₃

SMILES:

Clc1ccc(cc1)-c1c(CCC)c(nc(N)c1C#N)C

InChI:

InChI=1/C16H16ClN3/c1-3-4-13-10(2)20-16(19)14(9-18)15(13)11-5-7-12(17)8-6-11/h5-8H,3-4H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3943 kcal/mol

Physical Properties
Molecular Weight: 285.778 g/mol	logS: -5.17478	SlogP: 4.11677	Reactive groups: 0

Topological Properties
Globularity: 0.163705	Sterimol/B1: 2.17265	Sterimol/B2: 2.67935	Sterimol/B3: 4.43108
Sterimol/B4: 9.8292	Sterimol/L: 13.2486

Surface and Volume Properties
Accessible surface: 506.432	Positive charged surface: 279.557	Negative charged surface: 225.505	Volume: 277.625
Hydrophobic surface: 348.558	Hydrophilic surface: 157.874

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.