MMsINC Database Search


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MMsINC code: MMs00174774

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1ccccc1NCc1c2c(nccc2)c(O)cc1

InChI:

InChI=1/C16H13ClN2O/c17-13-5-1-2-6-14(13)19-10-11-7-8-15(20)16-12(11)4-3-9-18-16/h1-9,19-20H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8371 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -3.91012	SlogP: 4.4723	Reactive groups: 0

Topological Properties
Globularity: 0.100932	Sterimol/B1: 2.43045	Sterimol/B2: 4.50585	Sterimol/B3: 5.32144
Sterimol/B4: 5.99313	Sterimol/L: 14.6928

Surface and Volume Properties
Accessible surface: 507.809	Positive charged surface: 273.209	Negative charged surface: 229.938	Volume: 264.125
Hydrophobic surface: 429.319	Hydrophilic surface: 78.49

Pharmacophoric Properties
Hydrogen bond donors: 2	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.