MMsINC Database Search


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MMsINC code: MMs02815126

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₄

SMILES:

Clc1cccc(Cl)c1Cn1c2ncnc(N)c2cc1

InChI:

InChI=1/C13H10Cl2N4/c14-10-2-1-3-11(15)9(10)6-19-5-4-8-12(16)17-7-18-13(8)19/h1-5,7H,6H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1526 kcal/mol

Physical Properties
Molecular Weight: 293.157 g/mol	logS: -4.97733	SlogP: 3.635	Reactive groups: 0

Topological Properties
Globularity: 0.133325	Sterimol/B1: 2.19353	Sterimol/B2: 4.12891	Sterimol/B3: 5.03989
Sterimol/B4: 5.47621	Sterimol/L: 12.6853

Surface and Volume Properties
Accessible surface: 455.15	Positive charged surface: 243.387	Negative charged surface: 206.187	Volume: 250
Hydrophobic surface: 313.085	Hydrophilic surface: 142.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.