MMsINC Database Search


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MMsINC code: MMs01661225

Type: Neutral
Formula: C₁₈H₁₄ClN₅O

SMILES:

Clc1ccccc1C(=O)Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H14ClN5O/c1-11-10-16(22-17(25)12-6-2-3-7-13(12)19)24(23-11)18-20-14-8-4-5-9-15(14)21-18/h2-10H,1H3,(H,20,21)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7833 kcal/mol

Physical Properties
Molecular Weight: 351.797 g/mol	logS: -5.88916	SlogP: 3.96272	Reactive groups: 0

Topological Properties
Globularity: 0.00340462	Sterimol/B1: 1.969	Sterimol/B2: 2.09946	Sterimol/B3: 2.51217
Sterimol/B4: 11.1289	Sterimol/L: 15.6765

Surface and Volume Properties
Accessible surface: 585.642	Positive charged surface: 295.579	Negative charged surface: 290.064	Volume: 314.25
Hydrophobic surface: 517.07	Hydrophilic surface: 68.572

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.