MMsINC Database Search


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MMsINC code: MMs01605403

Type: Neutral
Formula: C₁₄H₁₀IN₃O

SMILES:

Ic1ccccc1NC(=O)c1n[nH]c2c1cccc2

InChI:

InChI=1/C14H10IN3O/c15-10-6-2-4-8-12(10)16-14(19)13-9-5-1-3-7-11(9)17-18-13/h1-8H,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4375 kcal/mol

Physical Properties
Molecular Weight: 363.158 g/mol	logS: -4.78203	SlogP: 3.4198	Reactive groups: 0

Topological Properties
Globularity: 0.0144095	Sterimol/B1: 2.50683	Sterimol/B2: 2.90372	Sterimol/B3: 3.01249
Sterimol/B4: 7.17714	Sterimol/L: 15.2127

Surface and Volume Properties
Accessible surface: 489.733	Positive charged surface: 216.241	Negative charged surface: 267.649	Volume: 255.875
Hydrophobic surface: 403.795	Hydrophilic surface: 85.938

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.