MMsINC Database Search


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MMsINC code: MMs00363639

Type: Neutral
Formula: C₁₇H₁₂INO₂

SMILES:

Ic1ccc(cc1)\C=C/1\N=C(OC\1=O)c1ccccc1C

InChI:

InChI=1/C17H12INO2/c1-11-4-2-3-5-14(11)16-19-15(17(20)21-16)10-12-6-8-13(18)9-7-12/h2-10H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.062 kcal/mol

Physical Properties
Molecular Weight: 389.192 g/mol	logS: -6.52245	SlogP: 3.94412	Reactive groups: 0

Topological Properties
Globularity: 0.0089638	Sterimol/B1: 2.07313	Sterimol/B2: 2.95065	Sterimol/B3: 4.33437
Sterimol/B4: 7.61298	Sterimol/L: 14.9793

Surface and Volume Properties
Accessible surface: 521.81	Positive charged surface: 225.486	Negative charged surface: 296.323	Volume: 289
Hydrophobic surface: 445.08	Hydrophilic surface: 76.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.