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MMsINC code: MMs02032911

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₆

SMILES:

Clc1cc(-n2ncc3c2ncnc3NCc2cccnc2)ccc1Cl

InChI:

InChI=1/C17H12Cl2N6/c18-14-4-3-12(6-15(14)19)25-17-13(9-24-25)16(22-10-23-17)21-8-11-2-1-5-20-7-11/h1-7,9-10H,8H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7093 kcal/mol

Physical Properties
Molecular Weight: 371.231 g/mol	logS: -5.13889	SlogP: 4.3958	Reactive groups: 0

Topological Properties
Globularity: 0.0322241	Sterimol/B1: 2.75532	Sterimol/B2: 3.01684	Sterimol/B3: 4.29548
Sterimol/B4: 5.91959	Sterimol/L: 19.6376

Surface and Volume Properties
Accessible surface: 596.952	Positive charged surface: 338.944	Negative charged surface: 252.494	Volume: 318.75
Hydrophobic surface: 501.713	Hydrophilic surface: 95.239

Pharmacophoric Properties
Hydrogen bond donors: 1	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.