MMsINC Database Search


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MMsINC code: MMs02965906

Type: Neutral
Formula: C₁₇H₁₄IN₃O₃

SMILES:

Ic1ccccc1\N=C/1\Oc2c(C=C\1C(=O)N)c(cnc2C)CO

InChI:

InChI=1/C17H14IN3O3/c1-9-15-11(10(8-22)7-20-9)6-12(16(19)23)17(24-15)21-14-5-3-2-4-13(14)18/h2-7,22H,8H2,1H3,(H2,19,23)/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2215 kcal/mol

Physical Properties
Molecular Weight: 435.221 g/mol	logS: -4.79557	SlogP: 2.74462	Reactive groups: 0

Topological Properties
Globularity: 0.027114	Sterimol/B1: 2.42745	Sterimol/B2: 2.55441	Sterimol/B3: 3.44671
Sterimol/B4: 9.22499	Sterimol/L: 15.2637

Surface and Volume Properties
Accessible surface: 540.911	Positive charged surface: 301.756	Negative charged surface: 239.155	Volume: 315.25
Hydrophobic surface: 379.496	Hydrophilic surface: 161.415

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.