MMsINC Database Search


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MMsINC code: MMs00630227

Type: Neutral
Formula: C₁₃H₁₀INO

SMILES:

Ic1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C13H10INO/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h1-9H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0268 kcal/mol

Physical Properties
Molecular Weight: 323.133 g/mol	logS: -4.34639	SlogP: 3.5435	Reactive groups: 0

Topological Properties
Globularity: 0.0143034	Sterimol/B1: 2.55435	Sterimol/B2: 2.58673	Sterimol/B3: 3.51341
Sterimol/B4: 3.98647	Sterimol/L: 16.1196

Surface and Volume Properties
Accessible surface: 464.378	Positive charged surface: 192.588	Negative charged surface: 271.79	Volume: 232
Hydrophobic surface: 427.356	Hydrophilic surface: 37.022

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.