MMsINC Database Search


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MMsINC code: MMs02748671

Type: Neutral
Formula: C₁₇H₁₂INO

SMILES:

Ic1ccc(cc1)C(=O)c1c[nH]cc1-c1ccccc1

InChI:

InChI=1/C17H12INO/c18-14-8-6-13(7-9-14)17(20)16-11-19-10-15(16)12-4-2-1-3-5-12/h1-11,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3828 kcal/mol

Physical Properties
Molecular Weight: 373.193 g/mol	logS: -5.31881	SlogP: 4.5173	Reactive groups: 0

Topological Properties
Globularity: 0.0487882	Sterimol/B1: 2.73391	Sterimol/B2: 2.87341	Sterimol/B3: 3.29528
Sterimol/B4: 6.82651	Sterimol/L: 16.2152

Surface and Volume Properties
Accessible surface: 521.754	Positive charged surface: 229.027	Negative charged surface: 292.727	Volume: 282.5
Hydrophobic surface: 433.895	Hydrophilic surface: 87.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.