MMsINC Database Search


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MMsINC code: MMs00638171

Type: Neutral
Formula: C₂₁H₁₃Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1cccnc1

InChI:

InChI=1/C21H13Cl2N3O/c22-13-7-8-16(18(23)10-13)20-11-17(15-5-1-2-6-19(15)26-20)21(27)25-14-4-3-9-24-12-14/h1-12H,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.924 kcal/mol

Physical Properties
Molecular Weight: 394.261 g/mol	logS: -6.54903	SlogP: 5.8559	Reactive groups: 0

Topological Properties
Globularity: 0.0379072	Sterimol/B1: 2.75377	Sterimol/B2: 2.83645	Sterimol/B3: 4.35474
Sterimol/B4: 10.4369	Sterimol/L: 16.9561

Surface and Volume Properties
Accessible surface: 613.896	Positive charged surface: 300.908	Negative charged surface: 304.673	Volume: 346
Hydrophobic surface: 554.988	Hydrophilic surface: 58.908

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.