MMsINC Database Search


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MMsINC code: MMs02824839

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₂O₂

SMILES:

Clc1cc(N2C(=Nc3c(cccc3)C2=O)C)cc(Cl)c1O

InChI:

InChI=1/C15H10Cl2N2O2/c1-8-18-13-5-3-2-4-10(13)15(21)19(8)9-6-11(16)14(20)12(17)7-9/h2-7,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2916 kcal/mol

Physical Properties
Molecular Weight: 321.163 g/mol	logS: -5.02331	SlogP: 4.4093	Reactive groups: 0

Topological Properties
Globularity: 0.0906999	Sterimol/B1: 2.44507	Sterimol/B2: 4.74455	Sterimol/B3: 4.75374
Sterimol/B4: 6.63866	Sterimol/L: 14.8123

Surface and Volume Properties
Accessible surface: 508.145	Positive charged surface: 223.682	Negative charged surface: 284.462	Volume: 270.375
Hydrophobic surface: 423.278	Hydrophilic surface: 84.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.