MMsINC Database Search


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MMsINC code: MMs02999502

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃

SMILES:

Clc1ccccc1-c1cnn(c1N)-c1cc(Cl)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3358 kcal/mol

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

Topological Properties
Globularity: 0.0444452	Sterimol/B1: 2.09986	Sterimol/B2: 3.33052	Sterimol/B3: 4.60054
Sterimol/B4: 5.76979	Sterimol/L: 15.2745

Surface and Volume Properties
Accessible surface: 506.802	Positive charged surface: 220.88	Negative charged surface: 285.922	Volume: 268
Hydrophobic surface: 458.953	Hydrophilic surface: 47.849

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.