MMsINC Database Search


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MMsINC code: MMs00803139

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc2c(occ2CC(=O)NCc2cccnc2)cc1C

InChI:

InChI=1/C17H15ClN2O2/c1-11-5-16-14(7-15(11)18)13(10-22-16)6-17(21)20-9-12-3-2-4-19-8-12/h2-5,7-8,10H,6,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2311 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.44233	SlogP: 3.91489	Reactive groups: 0

Topological Properties
Globularity: 0.0334443	Sterimol/B1: 2.86722	Sterimol/B2: 3.70437	Sterimol/B3: 3.77341
Sterimol/B4: 6.58187	Sterimol/L: 17.9257

Surface and Volume Properties
Accessible surface: 564.888	Positive charged surface: 330.868	Negative charged surface: 230.703	Volume: 293.25
Hydrophobic surface: 490.117	Hydrophilic surface: 74.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.