MMsINC Database Search


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MMsINC code: MMs03233281

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1cc(-c2[nH]c3c(n2)cccc3)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6291 kcal/mol

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

Topological Properties
Globularity: 0.00517752	Sterimol/B1: 2.3724	Sterimol/B2: 2.37768	Sterimol/B3: 2.44222
Sterimol/B4: 8.58146	Sterimol/L: 13.7933

Surface and Volume Properties
Accessible surface: 473.438	Positive charged surface: 263.641	Negative charged surface: 209.797	Volume: 236.125
Hydrophobic surface: 440.491	Hydrophilic surface: 32.947

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.