MMsINC Database Search


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MMsINC code: MMs03359625

Type: Neutral
Formula: C₁₆H₁₂INO₃

SMILES:

Ic1cc2c(N=C(OC2=O)C(Oc2ccccc2)C)cc1

InChI:

InChI=1/C16H12INO3/c1-10(20-12-5-3-2-4-6-12)15-18-14-8-7-11(17)9-13(14)16(19)21-15/h2-10H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9604 kcal/mol

Physical Properties
Molecular Weight: 393.18 g/mol	logS: -5.91071	SlogP: 3.9591	Reactive groups: 0

Topological Properties
Globularity: 0.0790974	Sterimol/B1: 2.36887	Sterimol/B2: 2.72486	Sterimol/B3: 4.82356
Sterimol/B4: 6.2869	Sterimol/L: 17.7069

Surface and Volume Properties
Accessible surface: 541.954	Positive charged surface: 240.865	Negative charged surface: 301.09	Volume: 283.25
Hydrophobic surface: 448.813	Hydrophilic surface: 93.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.