MMsINC Database Search


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MMsINC code: MMs02890780

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃

SMILES:

Clc1cc(ccc1)-c1cnn(c1N)-c1cc(Cl)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.623 kcal/mol

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

Topological Properties
Globularity: 0.061497	Sterimol/B1: 2.79459	Sterimol/B2: 4.02723	Sterimol/B3: 4.98504
Sterimol/B4: 5.08	Sterimol/L: 15.2737

Surface and Volume Properties
Accessible surface: 511.398	Positive charged surface: 213.926	Negative charged surface: 297.472	Volume: 267.75
Hydrophobic surface: 462.027	Hydrophilic surface: 49.371

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.