MMsINC Database Search


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MMsINC code: MMs03153892

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃

SMILES:

Clc1ccccc1CNc1ncc(n1C)-c1ccc(Cl)cc1

InChI:

InChI=1/C17H15Cl2N3/c1-22-16(12-6-8-14(18)9-7-12)11-21-17(22)20-10-13-4-2-3-5-15(13)19/h2-9,11H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7462 kcal/mol

Physical Properties
Molecular Weight: 332.234 g/mol	logS: -5.91297	SlogP: 5.6316	Reactive groups: 0

Topological Properties
Globularity: 0.0461149	Sterimol/B1: 2.35026	Sterimol/B2: 3.64054	Sterimol/B3: 4.59893
Sterimol/B4: 5.93613	Sterimol/L: 18.576

Surface and Volume Properties
Accessible surface: 566.047	Positive charged surface: 290.937	Negative charged surface: 275.11	Volume: 303.125
Hydrophobic surface: 529.981	Hydrophilic surface: 36.066

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.