MMsINC Database Search


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MMsINC code: MMs00105235

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂

SMILES:

Clc1cc(C(=O)Nc2cccnc2)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0191 kcal/mol

Physical Properties
Molecular Weight: 262.696 g/mol	logS: -2.8814	SlogP: 2.9959	Reactive groups: 0

Topological Properties
Globularity: 0.0195523	Sterimol/B1: 2.40855	Sterimol/B2: 2.51575	Sterimol/B3: 2.88429
Sterimol/B4: 8.65682	Sterimol/L: 13.979

Surface and Volume Properties
Accessible surface: 472.232	Positive charged surface: 293.166	Negative charged surface: 179.066	Volume: 236.125
Hydrophobic surface: 421.781	Hydrophilic surface: 50.451

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.