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MMsINC code: MMs02814382

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₆

SMILES:

Clc1ccccc1-c1nc2c(nc1-c1ccccc1Cl)nc(nc2N)N

InChI:

InChI=1/C18H12Cl2N6/c19-11-7-3-1-5-9(11)13-14(10-6-2-4-8-12(10)20)24-17-15(23-13)16(21)25-18(22)26-17/h1-8H,(H4,21,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2243 kcal/mol

Physical Properties
Molecular Weight: 383.242 g/mol	logS: -7.4377	SlogP: 4.225	Reactive groups: 0

Topological Properties
Globularity: 0.075391	Sterimol/B1: 2.54449	Sterimol/B2: 3.81444	Sterimol/B3: 5.06536
Sterimol/B4: 7.26158	Sterimol/L: 14.1269

Surface and Volume Properties
Accessible surface: 571.404	Positive charged surface: 305.339	Negative charged surface: 262.754	Volume: 325.5
Hydrophobic surface: 357.728	Hydrophilic surface: 213.676

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.