MMsINC Database Search


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MMsINC code: MMs00190020

Type: Neutral
Formula: C₂₁H₁₃IN₂O

SMILES:

Ic1cc2c(c3c(c4[nH]c(nc24)-c2cc(O)ccc2)cccc3)cc1

InChI:

InChI=1/C21H13IN2O/c22-13-8-9-16-15-6-1-2-7-17(15)19-20(18(16)11-13)24-21(23-19)12-4-3-5-14(25)10-12/h1-11,25H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3773 kcal/mol

Physical Properties
Molecular Weight: 436.252 g/mol	logS: -8.87557	SlogP: 5.8465	Reactive groups: 0

Topological Properties
Globularity: 0.0012536	Sterimol/B1: 2.25522	Sterimol/B2: 2.46078	Sterimol/B3: 3.31934
Sterimol/B4: 10.6988	Sterimol/L: 15.1598

Surface and Volume Properties
Accessible surface: 591.08	Positive charged surface: 250	Negative charged surface: 318.938	Volume: 329.5
Hydrophobic surface: 516.917	Hydrophilic surface: 74.163

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.