MMsINC Database Search


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MMsINC code: MMs00586024

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1cc2c(nc(cc2Nc2ccc(O)cc2)C)cc1

InChI:

InChI=1/C16H13ClN2O/c1-10-8-16(19-12-3-5-13(20)6-4-12)14-9-11(17)2-7-15(14)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)=86.5513 kcal/mol

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

Topological Properties
Globularity: 0.0415576	Sterimol/B1: 2.12328	Sterimol/B2: 2.54286	Sterimol/B3: 3.39493
Sterimol/B4: 9.30512	Sterimol/L: 14.7564

Surface and Volume Properties
Accessible surface: 504.74	Positive charged surface: 260.036	Negative charged surface: 239.115	Volume: 264.125
Hydrophobic surface: 425.589	Hydrophilic surface: 79.151

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.