MMsINC Database Search


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MMsINC code: MMs01340587

Type: Neutral
Formula: C₂₁H₁₇ClN₄

SMILES:

Clc1ccccc1Nc1nc(NCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C21H17ClN4/c22-17-11-5-7-13-19(17)25-21-24-18-12-6-4-10-16(18)20(26-21)23-14-15-8-2-1-3-9-15/h1-13H,14H2,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2995 kcal/mol

Physical Properties
Molecular Weight: 360.848 g/mol	logS: -6.96639	SlogP: 5.9053	Reactive groups: 0

Topological Properties
Globularity: 0.0458769	Sterimol/B1: 3.61041	Sterimol/B2: 3.65669	Sterimol/B3: 4.82174
Sterimol/B4: 7.60023	Sterimol/L: 18.3979

Surface and Volume Properties
Accessible surface: 632.678	Positive charged surface: 333.692	Negative charged surface: 293.579	Volume: 340.5
Hydrophobic surface: 571.844	Hydrophilic surface: 60.834

Pharmacophoric Properties
Hydrogen bond donors: 2	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.