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MMsINC code: MMs02032912

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₆

SMILES:

Clc1cc(-n2ncc3c2ncnc3NCc2ncccc2)ccc1Cl

InChI:

InChI=1/C17H12Cl2N6/c18-14-5-4-12(7-15(14)19)25-17-13(9-24-25)16(22-10-23-17)21-8-11-3-1-2-6-20-11/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)=87.8752 kcal/mol

Physical Properties
Molecular Weight: 371.231 g/mol	logS: -5.29181	SlogP: 4.3958	Reactive groups: 0

Topological Properties
Globularity: 0.0342159	Sterimol/B1: 2.6642	Sterimol/B2: 3.18693	Sterimol/B3: 4.83651
Sterimol/B4: 5.7905	Sterimol/L: 19.6479

Surface and Volume Properties
Accessible surface: 606.358	Positive charged surface: 333.534	Negative charged surface: 266.577	Volume: 318.625
Hydrophobic surface: 509.262	Hydrophilic surface: 97.096

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.