MMsINC Database Search


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MMsINC code: MMs02543844

Type: Neutral
Formula: C₁₅H₁₂ClN₃

SMILES:

Clc1cc(ccc1)-c1cnn(c1N)-c1ccccc1

InChI:

InChI=1/C15H12ClN3/c16-12-6-4-5-11(9-12)14-10-18-19(15(14)17)13-7-2-1-3-8-13/h1-10H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4484 kcal/mol

Physical Properties
Molecular Weight: 269.735 g/mol	logS: -4.7316	SlogP: 3.7749	Reactive groups: 0

Topological Properties
Globularity: 0.0590634	Sterimol/B1: 2.89781	Sterimol/B2: 3.87828	Sterimol/B3: 4.11478
Sterimol/B4: 4.9629	Sterimol/L: 15.2726

Surface and Volume Properties
Accessible surface: 487.674	Positive charged surface: 236.419	Negative charged surface: 251.255	Volume: 252
Hydrophobic surface: 438.53	Hydrophilic surface: 49.144

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.