MMsINC Database Search


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MMsINC code: MMs03716895

Type: Neutral
Formula: C₁₆H₁₆ClN₃

SMILES:

Clc1ccccc1-c1c(CCC)c(nc(N)c1C#N)C

InChI:

InChI=1/C16H16ClN3/c1-3-6-11-10(2)20-16(19)13(9-18)15(11)12-7-4-5-8-14(12)17/h4-5,7-8H,3,6H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6542 kcal/mol

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

Topological Properties
Globularity: 0.186596	Sterimol/B1: 2.15166	Sterimol/B2: 3.07151	Sterimol/B3: 5.19232
Sterimol/B4: 9.78832	Sterimol/L: 12.0964

Surface and Volume Properties
Accessible surface: 497.979	Positive charged surface: 278.38	Negative charged surface: 219.318	Volume: 277.75
Hydrophobic surface: 340.999	Hydrophilic surface: 156.98

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.