MMsINC Database Search


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MMsINC code: MMs03652480

Type: Neutral
Formula: C₂₀H₁₇ClN₄

SMILES:

Clc1cc(ccc1)-c1nc(N)c(C#N)c(c1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H17ClN4/c1-25(2)16-8-6-13(7-9-16)17-11-19(24-20(23)18(17)12-22)14-4-3-5-15(21)10-14/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)=99.4742 kcal/mol

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

Topological Properties
Globularity: 0.0342389	Sterimol/B1: 2.45115	Sterimol/B2: 4.18972	Sterimol/B3: 6.10074
Sterimol/B4: 6.41411	Sterimol/L: 17.1501

Surface and Volume Properties
Accessible surface: 609.384	Positive charged surface: 349.701	Negative charged surface: 250.235	Volume: 333.625
Hydrophobic surface: 472.459	Hydrophilic surface: 136.925

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.