MMsINC Database Search


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MMsINC code: MMs02696814

Type: Neutral
Formula: C₂₀H₁₇ClN₄

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1Nc1nccc(c1)C)cccc2

InChI:

InChI=1/C20H17ClN4/c1-14-10-11-22-19(12-14)24-20-23-17-4-2-3-5-18(17)25(20)13-15-6-8-16(21)9-7-15/h2-12H,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1964 kcal/mol

Physical Properties
Molecular Weight: 348.837 g/mol	logS: -5.94988	SlogP: 5.45142	Reactive groups: 0

Topological Properties
Globularity: 0.080864	Sterimol/B1: 3.61833	Sterimol/B2: 4.59144	Sterimol/B3: 6.2033
Sterimol/B4: 7.07483	Sterimol/L: 14.8357

Surface and Volume Properties
Accessible surface: 603.284	Positive charged surface: 331.971	Negative charged surface: 271.313	Volume: 332.375
Hydrophobic surface: 552.377	Hydrophilic surface: 50.907

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.