MMsINC Database Search


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MMsINC code: MMs01940762

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2[nH]nc(c2)-c2cc(ccc2O)C)c(OC)cc1

InChI:

InChI=1/C18H16ClN3O3/c1-10-3-5-16(23)12(7-10)13-9-15(22-21-13)18(24)20-14-8-11(19)4-6-17(14)25-2/h3-9,23H,1-2H3,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1733 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -5.23565	SlogP: 4.00502	Reactive groups: 0

Topological Properties
Globularity: 0.0135861	Sterimol/B1: 2.43944	Sterimol/B2: 3.3381	Sterimol/B3: 3.47548
Sterimol/B4: 7.57823	Sterimol/L: 18.1615

Surface and Volume Properties
Accessible surface: 608.314	Positive charged surface: 344.946	Negative charged surface: 263.367	Volume: 321.875
Hydrophobic surface: 469.207	Hydrophilic surface: 139.107

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.