MMsINC Database Search


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MMsINC code: MMs00791361

Type: Neutral
Formula: C₁₇H₁₂IN₃O

SMILES:

Ic1cc(ccc1O)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8927 kcal/mol

Physical Properties
Molecular Weight: 401.207 g/mol	logS: -5.37413	SlogP: 4.2457	Reactive groups: 0

Topological Properties
Globularity: 0.0734799	Sterimol/B1: 3.30642	Sterimol/B2: 3.85477	Sterimol/B3: 3.89935
Sterimol/B4: 9.25748	Sterimol/L: 13.4154

Surface and Volume Properties
Accessible surface: 544.184	Positive charged surface: 262.068	Negative charged surface: 282.116	Volume: 300.25
Hydrophobic surface: 404.971	Hydrophilic surface: 139.213

Pharmacophoric Properties
Hydrogen bond donors: 3	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.