MMsINC Database Search


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MMsINC code: MMs01748872

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1c2nc(cc(Nc3ccccc3O)c2ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.889 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -4.27947	SlogP: 4.64582	Reactive groups: 0

Topological Properties
Globularity: 0.0606073	Sterimol/B1: 2.1143	Sterimol/B2: 2.89248	Sterimol/B3: 3.67182
Sterimol/B4: 8.23536	Sterimol/L: 14.4981

Surface and Volume Properties
Accessible surface: 504.311	Positive charged surface: 264.939	Negative charged surface: 233.782	Volume: 263.625
Hydrophobic surface: 437.08	Hydrophilic surface: 67.231

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.