MMsINC Database Search


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MMsINC code: MMs02676832

Type: Neutral
Formula: C₁₀H₉ClN₂O

SMILES:

Clc1c2c([nH]cc2CC(=O)N)ccc1

InChI:

InChI=1/C10H9ClN2O/c11-7-2-1-3-8-10(7)6(5-13-8)4-9(12)14/h1-3,5,13H,4H2,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6357 kcal/mol

Physical Properties
Molecular Weight: 208.648 g/mol	logS: -2.72266	SlogP: 1.84907	Reactive groups: 0

Topological Properties
Globularity: 0.0696423	Sterimol/B1: 3.02861	Sterimol/B2: 3.20808	Sterimol/B3: 3.67655
Sterimol/B4: 5.26696	Sterimol/L: 11.5565

Surface and Volume Properties
Accessible surface: 382.005	Positive charged surface: 205.89	Negative charged surface: 172.534	Volume: 184.375
Hydrophobic surface: 238.532	Hydrophilic surface: 143.473

Pharmacophoric Properties
Hydrogen bond donors: 2	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.