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MMsINC code: MMs01468154

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₅O

SMILES:

Clc1c(OCc2nc(nc(n2)N)Nc2ccccc2C)cccc1Cl

InChI:

InChI=1/C17H15Cl2N5O/c1-10-5-2-3-7-12(10)21-17-23-14(22-16(20)24-17)9-25-13-8-4-6-11(18)15(13)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)=32.0122 kcal/mol

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

Topological Properties
Globularity: 0.0496652	Sterimol/B1: 2.18669	Sterimol/B2: 3.64196	Sterimol/B3: 4.67705
Sterimol/B4: 8.36027	Sterimol/L: 18.3448

Surface and Volume Properties
Accessible surface: 621.93	Positive charged surface: 324.923	Negative charged surface: 297.006	Volume: 324.125
Hydrophobic surface: 477.971	Hydrophilic surface: 143.959

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.