MMsINC Database Search


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MMsINC code: MMs01736478

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)-c1nc(OC)c2c(n1)cccc2

InChI:

InChI=1/C15H10Cl2N2O/c1-20-15-10-4-2-3-5-13(10)18-14(19-15)9-6-7-11(16)12(17)8-9/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4709 kcal/mol

Physical Properties
Molecular Weight: 305.164 g/mol	logS: -6.6503	SlogP: 4.6122	Reactive groups: 0

Topological Properties
Globularity: 0.00519156	Sterimol/B1: 2.37434	Sterimol/B2: 2.37478	Sterimol/B3: 2.42065
Sterimol/B4: 8.8317	Sterimol/L: 15.4016

Surface and Volume Properties
Accessible surface: 508.976	Positive charged surface: 242.924	Negative charged surface: 254.679	Volume: 266.5
Hydrophobic surface: 469.888	Hydrophilic surface: 39.088

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