MMsINC Database Search


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MMsINC code: MMs03141195

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₃

SMILES:

Clc1ccccc1CNc1nc2c(n1Cc1ccc(Cl)cc1)cccc2

InChI:

InChI=1/C21H17Cl2N3/c22-17-11-9-15(10-12-17)14-26-20-8-4-3-7-19(20)25-21(26)24-13-16-5-1-2-6-18(16)23/h1-12H,13-14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1115 kcal/mol

Physical Properties
Molecular Weight: 382.294 g/mol	logS: -7.10117	SlogP: 6.5363	Reactive groups: 0

Topological Properties
Globularity: 0.103782	Sterimol/B1: 2.70203	Sterimol/B2: 5.04094	Sterimol/B3: 5.6845
Sterimol/B4: 7.39491	Sterimol/L: 15.6969

Surface and Volume Properties
Accessible surface: 627.408	Positive charged surface: 291.819	Negative charged surface: 335.589	Volume: 354.5
Hydrophobic surface: 584.969	Hydrophilic surface: 42.439

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.