MMsINC Database Search


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MMsINC code: MMs02316442

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C14H11ClN2O/c1-18-11-6-7-12-13(8-11)17-14(16-12)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0337 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -5.27491	SlogP: 3.8919	Reactive groups: 0

Topological Properties
Globularity: 0.00353184	Sterimol/B1: 2.37452	Sterimol/B2: 2.37558	Sterimol/B3: 3.44425
Sterimol/B4: 4.47394	Sterimol/L: 17.2527

Surface and Volume Properties
Accessible surface: 472.974	Positive charged surface: 257.225	Negative charged surface: 215.749	Volume: 237.375
Hydrophobic surface: 427.683	Hydrophilic surface: 45.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.