MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03160559

Type: Neutral
Formula: C₁₄H₁₂IN₃O₂

SMILES:

Ic1cc(C)c(O)c(c1)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C14H12IN3O2/c1-9-5-12(15)6-11(13(9)19)8-17-18-14(20)10-3-2-4-16-7-10/h2-8,19H,1H3,(H,18,20)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3519 kcal/mol

Physical Properties
Molecular Weight: 381.173 g/mol	logS: -3.07005	SlogP: 2.46412	Reactive groups: 0

Topological Properties
Globularity: 0.00403064	Sterimol/B1: 2.10257	Sterimol/B2: 2.26579	Sterimol/B3: 2.50552
Sterimol/B4: 7.69253	Sterimol/L: 17.2528

Surface and Volume Properties
Accessible surface: 536.986	Positive charged surface: 297.97	Negative charged surface: 239.016	Volume: 275.25
Hydrophobic surface: 425.177	Hydrophilic surface: 111.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.