MMsINC Database Search


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MMsINC code: MMs02093984

Type: Neutral
Formula: C₁₃H₉ClN₂O₂

SMILES:

Clc1ccc(Oc2nccc(OC)c2C#N)cc1

InChI:

InChI=1/C13H9ClN2O2/c1-17-12-6-7-16-13(11(12)8-15)18-10-4-2-9(14)3-5-10/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1784 kcal/mol

Physical Properties
Molecular Weight: 260.68 g/mol	logS: -3.35631	SlogP: 3.40758	Reactive groups: 0

Topological Properties
Globularity: 0.0710387	Sterimol/B1: 3.3018	Sterimol/B2: 3.7196	Sterimol/B3: 3.90897
Sterimol/B4: 5.66791	Sterimol/L: 15.5907

Surface and Volume Properties
Accessible surface: 484.248	Positive charged surface: 276.327	Negative charged surface: 207.921	Volume: 232.5
Hydrophobic surface: 396.465	Hydrophilic surface: 87.783

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.