MMsINC Database Search


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MMsINC code: MMs03192241

Type: Neutral
Formula: C₁₇H₁₂IN₃O

SMILES:

Ic1cc(ccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H12IN3O/c1-22-16-7-6-11(9-13(16)18)8-12(10-19)17-20-14-4-2-3-5-15(14)21-17/h2-9H,1H3,(H,20,21)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2179 kcal/mol

Physical Properties
Molecular Weight: 401.207 g/mol	logS: -5.31254	SlogP: 4.24028	Reactive groups: 0

Topological Properties
Globularity: 0.102097	Sterimol/B1: 2.48834	Sterimol/B2: 3.04132	Sterimol/B3: 5.60989
Sterimol/B4: 9.10218	Sterimol/L: 13.5156

Surface and Volume Properties
Accessible surface: 541.076	Positive charged surface: 275.318	Negative charged surface: 265.759	Volume: 299.75
Hydrophobic surface: 440.441	Hydrophilic surface: 100.635

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.