MMsINC Database Search


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MMsINC code: MMs00426088

Type: Neutral
Formula: C₉H₉ClINO

SMILES:

Ic1cc(Cl)c2c(NCCC2)c1O

InChI:

InChI=1/C9H9ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h4,12-13H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6377 kcal/mol

Physical Properties
Molecular Weight: 309.534 g/mol	logS: -2.93084	SlogP: 3.00827	Reactive groups: 0

Topological Properties
Globularity: 0.0709559	Sterimol/B1: 2.82818	Sterimol/B2: 3.07078	Sterimol/B3: 4.14413
Sterimol/B4: 5.39112	Sterimol/L: 11.891

Surface and Volume Properties
Accessible surface: 398.999	Positive charged surface: 193.754	Negative charged surface: 205.245	Volume: 196.75
Hydrophobic surface: 330.352	Hydrophilic surface: 68.647

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.