MMsINC Database Search


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MMsINC code: MMs00681495

Type: Neutral
Formula: C₁₇H₁₂INO

SMILES:

Ic1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4881 kcal/mol

Physical Properties
Molecular Weight: 373.193 g/mol	logS: -6.22427	SlogP: 4.6967	Reactive groups: 0

Topological Properties
Globularity: 0.013493	Sterimol/B1: 2.6483	Sterimol/B2: 3.48644	Sterimol/B3: 4.11797
Sterimol/B4: 5.55165	Sterimol/L: 16.4656

Surface and Volume Properties
Accessible surface: 529.823	Positive charged surface: 220.775	Negative charged surface: 298.234	Volume: 278.5
Hydrophobic surface: 492.524	Hydrophilic surface: 37.299

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.