MMsINC Database Search


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MMsINC code: MMs00135512

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂

SMILES:

Clc1cc(C(=O)Nc2ncccc2)c(OC)cc1

InChI:

InChI=1/C13H11ClN2O2/c1-18-11-6-5-9(14)8-10(11)13(17)16-12-4-2-3-7-15-12/h2-8H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7501 kcal/mol

Physical Properties
Molecular Weight: 262.696 g/mol	logS: -3.19266	SlogP: 2.9959	Reactive groups: 0

Topological Properties
Globularity: 0.00508402	Sterimol/B1: 2.35051	Sterimol/B2: 2.39825	Sterimol/B3: 2.53401
Sterimol/B4: 8.67407	Sterimol/L: 13.7746

Surface and Volume Properties
Accessible surface: 481.652	Positive charged surface: 287.788	Negative charged surface: 193.864	Volume: 236.25
Hydrophobic surface: 428.6	Hydrophilic surface: 53.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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.