MMsINC Database Search


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MMsINC code: MMs03432307

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₃

SMILES:

Clc1cc2n(Cc3ccc(cc3)C)c(nc2cc1Cl)N

InChI:

InChI=1/C15H13Cl2N3/c1-9-2-4-10(5-3-9)8-20-14-7-12(17)11(16)6-13(14)19-15(20)18/h2-7H,8H2,1H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6806 kcal/mol

Physical Properties
Molecular Weight: 306.196 g/mol	logS: -5.73161	SlogP: 4.54842	Reactive groups: 0

Topological Properties
Globularity: 0.122336	Sterimol/B1: 2.49393	Sterimol/B2: 4.31585	Sterimol/B3: 4.83306
Sterimol/B4: 6.59187	Sterimol/L: 14.4995

Surface and Volume Properties
Accessible surface: 511.821	Positive charged surface: 240.827	Negative charged surface: 270.994	Volume: 275
Hydrophobic surface: 413.366	Hydrophilic surface: 98.455

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.