MMsINC Database Search


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MMsINC code: MMs02142319

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1cc2ncnc(OCc3ccc(cc3)C)c2cc1

InChI:

InChI=1/C16H13ClN2O/c1-11-2-4-12(5-3-11)9-20-16-14-7-6-13(17)8-15(14)18-10-19-16/h2-8,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7366 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -5.47217	SlogP: 4.43702	Reactive groups: 0

Topological Properties
Globularity: 0.0548327	Sterimol/B1: 3.61771	Sterimol/B2: 3.61816	Sterimol/B3: 3.98277
Sterimol/B4: 6.12074	Sterimol/L: 16.35

Surface and Volume Properties
Accessible surface: 527.85	Positive charged surface: 285.379	Negative charged surface: 236.935	Volume: 266.875
Hydrophobic surface: 453.585	Hydrophilic surface: 74.265

Pharmacophoric Properties
Hydrogen bond donors: 0	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.