MMsINC Database Search


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MMsINC code: MMs03014829

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₅O

SMILES:

Clc1ccc(Cl)cc1OCc1nc(nc(n1)N)Nc1ccccc1C

InChI:

InChI=1/C17H15Cl2N5O/c1-10-4-2-3-5-13(10)21-17-23-15(22-16(20)24-17)9-25-14-8-11(18)6-7-12(14)19/h2-8H,9H2,1H3,(H3,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3007 kcal/mol

Physical Properties
Molecular Weight: 376.247 g/mol	logS: -6.27403	SlogP: 4.65802	Reactive groups: 0

Topological Properties
Globularity: 0.0502029	Sterimol/B1: 2.187	Sterimol/B2: 4.67162	Sterimol/B3: 4.74522
Sterimol/B4: 8.35354	Sterimol/L: 18.3415

Surface and Volume Properties
Accessible surface: 626.314	Positive charged surface: 318.938	Negative charged surface: 307.376	Volume: 324.875
Hydrophobic surface: 484.303	Hydrophilic surface: 142.011

Pharmacophoric Properties
Hydrogen bond donors: 2	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.