MMsINC Database Search


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MMsINC code: MMs01508530

Type: Neutral
Formula: C₁₆H₁₃IN₂O

SMILES:

Ic1ccc(NC(=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C16H13IN2O/c17-12-5-7-13(8-6-12)19-16(20)9-11-10-18-15-4-2-1-3-14(11)15/h1-8,10,18H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9862 kcal/mol

Physical Properties
Molecular Weight: 376.197 g/mol	logS: -4.69776	SlogP: 3.95367	Reactive groups: 0

Topological Properties
Globularity: 0.123446	Sterimol/B1: 2.49001	Sterimol/B2: 3.2385	Sterimol/B3: 4.86507
Sterimol/B4: 6.86877	Sterimol/L: 16.0235

Surface and Volume Properties
Accessible surface: 542.665	Positive charged surface: 259.425	Negative charged surface: 279.379	Volume: 281.75
Hydrophobic surface: 459.955	Hydrophilic surface: 82.71

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.