MMsINC Database Search


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MMsINC code: MMs03652412

Type: Neutral
Formula: C₂₀H₁₇ClN₄

SMILES:

Clc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H17ClN4/c1-25(2)16-9-5-13(6-10-16)17-11-19(24-20(23)18(17)12-22)14-3-7-15(21)8-4-14/h3-11H,1-2H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7896 kcal/mol

Physical Properties
Molecular Weight: 348.837 g/mol	logS: -5.99307	SlogP: 4.58888	Reactive groups: 0

Topological Properties
Globularity: 0.0338506	Sterimol/B1: 2.51646	Sterimol/B2: 4.18809	Sterimol/B3: 5.36422
Sterimol/B4: 6.11978	Sterimol/L: 17.7039

Surface and Volume Properties
Accessible surface: 605.954	Positive charged surface: 345.222	Negative charged surface: 251.571	Volume: 336
Hydrophobic surface: 471.119	Hydrophilic surface: 134.835

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.