MMsINC Database Search


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MMsINC code: MMs00079123

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1cc2nc(oc2cc1)-c1cc(N)c(cc1)C

InChI:

InChI=1/C14H11ClN2O/c1-8-2-3-9(6-11(8)16)14-17-12-7-10(15)4-5-13(12)18-14/h2-7H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6445 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -5.31619	SlogP: 4.03882	Reactive groups: 0

Topological Properties
Globularity: 0.003745	Sterimol/B1: 2.10208	Sterimol/B2: 2.5122	Sterimol/B3: 3.49288
Sterimol/B4: 4.69557	Sterimol/L: 15.8076

Surface and Volume Properties
Accessible surface: 478.295	Positive charged surface: 245.726	Negative charged surface: 232.569	Volume: 235.625
Hydrophobic surface: 387.09	Hydrophilic surface: 91.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.