MMsINC Database Search


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MMsINC code: MMs00048618

Type: Neutral
Formula: C₁₀H₈ClNO

SMILES:

ClC1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C10H8ClNO/c1-12-9-5-3-2-4-7(9)8(11)6-10(12)13/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3163 kcal/mol

Physical Properties
Molecular Weight: 193.633 g/mol	logS: -2.94003	SlogP: 2.2427	Reactive groups: 0

Topological Properties
Globularity: 0.0173895	Sterimol/B1: 2.09932	Sterimol/B2: 2.34727	Sterimol/B3: 2.51305
Sterimol/B4: 7.32933	Sterimol/L: 10.3773

Surface and Volume Properties
Accessible surface: 357.074	Positive charged surface: 181.582	Negative charged surface: 175.492	Volume: 172.125
Hydrophobic surface: 313.985	Hydrophilic surface: 43.089

Pharmacophoric Properties
Hydrogen bond donors: 0	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.