MMsINC Database Search


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MMsINC code: MMs02796688

Type: Neutral
Formula: C₁₃H₁₂IN₃O

SMILES:

Ic1ccccc1NC(=O)NCc1cccnc1

InChI:

InChI=1/C13H12IN3O/c14-11-5-1-2-6-12(11)17-13(18)16-9-10-4-3-7-15-8-10/h1-8H,9H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.861 kcal/mol

Physical Properties
Molecular Weight: 353.163 g/mol	logS: -2.92947	SlogP: 3.2743	Reactive groups: 0

Topological Properties
Globularity: 0.0444548	Sterimol/B1: 2.51927	Sterimol/B2: 3.39836	Sterimol/B3: 3.68067
Sterimol/B4: 7.02029	Sterimol/L: 16.1604

Surface and Volume Properties
Accessible surface: 505.159	Positive charged surface: 276.126	Negative charged surface: 229.033	Volume: 253.625
Hydrophobic surface: 431.27	Hydrophilic surface: 73.889

Pharmacophoric Properties
Hydrogen bond donors: 2	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.