MMsINC Database Search


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MMsINC code: MMs00083145

Type: Neutral
Formula: C₁₃H₉ClN₂O

SMILES:

Clc1ccc(cc1N)-c1oc2c(n1)cccc2

InChI:

InChI=1/C13H9ClN2O/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1644 kcal/mol

Physical Properties
Molecular Weight: 244.681 g/mol	logS: -5.15572	SlogP: 3.7304	Reactive groups: 0

Topological Properties
Globularity: 5.04167e-07	Sterimol/B1: 2.09906	Sterimol/B2: 2.10092	Sterimol/B3: 3.73508
Sterimol/B4: 4.53189	Sterimol/L: 14.9703

Surface and Volume Properties
Accessible surface: 447.966	Positive charged surface: 225.927	Negative charged surface: 222.038	Volume: 220
Hydrophobic surface: 354.195	Hydrophilic surface: 93.771

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.