MMsINC Database Search


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MMsINC code: MMs01190697

Type: Neutral
Formula: C₂₁H₁₅Cl₂N₃O

SMILES:

Clc1ccccc1-c1nc(Nc2ccc(OC)cc2)c2c(n1)cc(Cl)cc2

InChI:

InChI=1/C21H15Cl2N3O/c1-27-15-9-7-14(8-10-15)24-21-17-11-6-13(22)12-19(17)25-20(26-21)16-4-2-3-5-18(16)23/h2-12H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.997 kcal/mol

Physical Properties
Molecular Weight: 396.277 g/mol	logS: -8.27062	SlogP: 6.3558	Reactive groups: 0

Topological Properties
Globularity: 0.029152	Sterimol/B1: 2.53554	Sterimol/B2: 3.90861	Sterimol/B3: 5.07625
Sterimol/B4: 7.90467	Sterimol/L: 17.3756

Surface and Volume Properties
Accessible surface: 609.584	Positive charged surface: 313.013	Negative charged surface: 287.028	Volume: 351.375
Hydrophobic surface: 562.433	Hydrophilic surface: 47.151

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.