MMsINC Database Search


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MMsINC code: MMs02384250

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₂

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(Nc3ccc(O)cc3)c2cc1

InChI:

InChI=1/C20H15ClN2O2/c1-25-15-7-9-18-17(11-15)20(22-13-3-5-14(24)6-4-13)16-8-2-12(21)10-19(16)23-18/h2-11,24H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.946 kcal/mol

Physical Properties
Molecular Weight: 350.805 g/mol	logS: -5.86314	SlogP: 5.4992	Reactive groups: 0

Topological Properties
Globularity: 0.130262	Sterimol/B1: 3.58011	Sterimol/B2: 4.3099	Sterimol/B3: 5.11297
Sterimol/B4: 8.92481	Sterimol/L: 13.0304

Surface and Volume Properties
Accessible surface: 581.365	Positive charged surface: 328.092	Negative charged surface: 247.991	Volume: 319.5
Hydrophobic surface: 478.322	Hydrophilic surface: 103.043

Pharmacophoric Properties
Hydrogen bond donors: 2	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.