MMsINC Database Search


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MMsINC code: MMs00825806

Type: Neutral
Formula: C₁₄H₁₂IN₃O₂

SMILES:

Ic1cc(C(=O)N\N=C(\C)/c2ncccc2)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3936 kcal/mol

Physical Properties
Molecular Weight: 381.173 g/mol	logS: -3.36866	SlogP: 2.5458	Reactive groups: 0

Topological Properties
Globularity: 0.00432868	Sterimol/B1: 2.35476	Sterimol/B2: 2.52204	Sterimol/B3: 3.69234
Sterimol/B4: 6.5085	Sterimol/L: 16.417

Surface and Volume Properties
Accessible surface: 538.144	Positive charged surface: 265.919	Negative charged surface: 272.225	Volume: 272.75
Hydrophobic surface: 430.681	Hydrophilic surface: 107.463

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

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Ions/Tautomers related molecules: no related molecules available.