MMsINC Database Search


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MMsINC code: MMs02890778

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃

SMILES:

Clc1cc(-n2ncc(-c3ccc(Cl)cc3)c2N)ccc1

InChI:

InChI=1/C15H11Cl2N3/c16-11-6-4-10(5-7-11)14-9-19-20(15(14)18)13-3-1-2-12(17)8-13/h1-9H,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.374 kcal/mol

Physical Properties
Molecular Weight: 304.18 g/mol	logS: -5.46589	SlogP: 4.4283	Reactive groups: 0

Topological Properties
Globularity: 0.056503	Sterimol/B1: 2.62641	Sterimol/B2: 3.75356	Sterimol/B3: 4.1872
Sterimol/B4: 5.41323	Sterimol/L: 16.457

Surface and Volume Properties
Accessible surface: 513.509	Positive charged surface: 213.668	Negative charged surface: 299.841	Volume: 268.125
Hydrophobic surface: 462.5	Hydrophilic surface: 51.009

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