MMsINC Database Search


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MMsINC code: MMs00781686

Type: Neutral
Formula: C₁₇H₁₂IN₃O

SMILES:

Ic1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C17H12IN3O/c1-22-14-6-7-15-16(9-14)21-17(20-15)12(10-19)8-11-2-4-13(18)5-3-11/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)=85.1569 kcal/mol

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

Topological Properties
Globularity: 0.0492954	Sterimol/B1: 2.80037	Sterimol/B2: 3.67165	Sterimol/B3: 5.99353
Sterimol/B4: 7.91289	Sterimol/L: 13.255

Surface and Volume Properties
Accessible surface: 551.344	Positive charged surface: 278.407	Negative charged surface: 272.937	Volume: 300
Hydrophobic surface: 443.464	Hydrophilic surface: 107.88

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.