MMsINC Database Search


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MMsINC code: MMs00059576

Type: Neutral
Formula: C₁₇H₁₃ClN₂

SMILES:

Clc1cc(ccc1)C1Nc2c3c(ccc2)cccc3N1

InChI:

InChI=1/C17H13ClN2/c18-13-7-1-6-12(10-13)17-19-14-8-2-4-11-5-3-9-15(20-17)16(11)14/h1-10,17,19-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3796 kcal/mol

Physical Properties
Molecular Weight: 280.758 g/mol	logS: -5.38744	SlogP: 5.1249	Reactive groups: 0

Topological Properties
Globularity: 0.29754	Sterimol/B1: 2.44409	Sterimol/B2: 3.50851	Sterimol/B3: 4.64351
Sterimol/B4: 7.3028	Sterimol/L: 11.1317

Surface and Volume Properties
Accessible surface: 475.899	Positive charged surface: 245.463	Negative charged surface: 221.57	Volume: 262.75
Hydrophobic surface: 432.056	Hydrophilic surface: 43.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.