MMsINC Database Search


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MMsINC code: MMs01849955

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₃

SMILES:

Clc1ccc(Oc2nc(nc3c2cccc3)-c2cccc(OC)c2O)cc1

InChI:

InChI=1/C21H15ClN2O3/c1-26-18-8-4-6-16(19(18)25)20-23-17-7-3-2-5-15(17)21(24-20)27-14-11-9-13(22)10-12-14/h2-12,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.525 kcal/mol

Physical Properties
Molecular Weight: 378.815 g/mol	logS: -7.33677	SlogP: 5.4567	Reactive groups: 0

Topological Properties
Globularity: 0.0336195	Sterimol/B1: 2.41471	Sterimol/B2: 3.61607	Sterimol/B3: 5.1358
Sterimol/B4: 8.22122	Sterimol/L: 15.6165

Surface and Volume Properties
Accessible surface: 608.863	Positive charged surface: 338.947	Negative charged surface: 259.886	Volume: 341.125
Hydrophobic surface: 549.394	Hydrophilic surface: 59.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.