MMsINC Database Search


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MMsINC code: MMs02130344

Type: Neutral
Formula: C₁₀H₇ClINO

SMILES:

Ic1c(nc2c(cc(Cl)cc2)c1O)C

InChI:

InChI=1/C10H7ClINO/c1-5-9(12)10(14)7-4-6(11)2-3-8(7)13-5/h2-4H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4398 kcal/mol

Physical Properties
Molecular Weight: 319.529 g/mol	logS: -3.65067	SlogP: 3.50682	Reactive groups: 0

Topological Properties
Globularity: 0.0163742	Sterimol/B1: 2.19337	Sterimol/B2: 2.52263	Sterimol/B3: 3.25851
Sterimol/B4: 5.59055	Sterimol/L: 12.4271

Surface and Volume Properties
Accessible surface: 410.419	Positive charged surface: 157.557	Negative charged surface: 247.27	Volume: 204
Hydrophobic surface: 356.766	Hydrophilic surface: 53.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.