MMsINC Database Search


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MMsINC code: MMs03153908

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)CNc1ncc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C18H17Cl2N3/c1-12-3-6-14(7-4-12)17-11-22-18(23(17)2)21-10-13-5-8-15(19)16(20)9-13/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2453 kcal/mol

Physical Properties
Molecular Weight: 346.261 g/mol	logS: -6.38689	SlogP: 5.94002	Reactive groups: 0

Topological Properties
Globularity: 0.0388019	Sterimol/B1: 3.07611	Sterimol/B2: 3.8202	Sterimol/B3: 4.69792
Sterimol/B4: 5.1446	Sterimol/L: 19.539

Surface and Volume Properties
Accessible surface: 600.258	Positive charged surface: 327.123	Negative charged surface: 273.136	Volume: 322.125
Hydrophobic surface: 559.405	Hydrophilic surface: 40.853

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.