MMsINC Database Search


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MMsINC code: MMs01373933

Type: Neutral
Formula: C₁₅H₁₀INO

SMILES:

Ic1ccccc1\C=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C15H10INO/c16-13-7-3-1-5-10(13)9-12-11-6-2-4-8-14(11)17-15(12)18/h1-9H,(H,17,18)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4605 kcal/mol

Physical Properties
Molecular Weight: 347.155 g/mol	logS: -4.9842	SlogP: 3.7839	Reactive groups: 0

Topological Properties
Globularity: 0.0360081	Sterimol/B1: 2.10574	Sterimol/B2: 2.97513	Sterimol/B3: 4.47192
Sterimol/B4: 6.58174	Sterimol/L: 14.3338

Surface and Volume Properties
Accessible surface: 468.438	Positive charged surface: 213.017	Negative charged surface: 255.422	Volume: 250.375
Hydrophobic surface: 407.48	Hydrophilic surface: 60.958

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.