MMsINC Database Search


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MMsINC code: MMs01851131

Type: Tautomer
Formula: C₁₂H₉Cl₂N₅

SMILES:

Clc1ncnc(Cl)c1Nc1nc2c(n1C)cccc2

InChI:

InChI=1/C12H9Cl2N5/c1-19-8-5-3-2-4-7(8)17-12(19)18-9-10(13)15-6-16-11(9)14/h2-6H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6819 kcal/mol

Physical Properties
Molecular Weight: 294.145 g/mol	logS: -4.91461	SlogP: 3.7729	Reactive groups: 0

Topological Properties
Globularity: 0.0853915	Sterimol/B1: 1.969	Sterimol/B2: 4.73142	Sterimol/B3: 4.7893
Sterimol/B4: 7.26827	Sterimol/L: 13.8623

Surface and Volume Properties
Accessible surface: 482.419	Positive charged surface: 245.728	Negative charged surface: 236.691	Volume: 246.5
Hydrophobic surface: 376.377	Hydrophilic surface: 106.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01851130
IBS-ZINC02398835