MMsINC Database Search


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MMsINC code: MMs00477829

Type: Neutral
Formula: C₉H₆ClNO₂

SMILES:

ClC1=CC(Oc2c1ccc(N)c2)=O

InChI:

InChI=1/C9H6ClNO2/c10-7-4-9(12)13-8-3-5(11)1-2-6(7)8/h1-4H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2757 kcal/mol

Physical Properties
Molecular Weight: 195.605 g/mol	logS: -3.32271	SlogP: 1.7675	Reactive groups: 0

Topological Properties
Globularity: 1.47115e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09922	Sterimol/B3: 3.52035
Sterimol/B4: 5.1523	Sterimol/L: 10.8826

Surface and Volume Properties
Accessible surface: 352.071	Positive charged surface: 163.111	Negative charged surface: 188.961	Volume: 163.25
Hydrophobic surface: 225.623	Hydrophilic surface: 126.448

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.