MMsINC Database Search


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MMsINC code: MMs01629067

Type: Neutral
Formula: C₁₇H₁₅IN₂O

SMILES:

Ic1cc(NC(=O)Cc2c3c([nH]c2)cccc3)ccc1C

InChI:

InChI=1/C17H15IN2O/c1-11-6-7-13(9-15(11)18)20-17(21)8-12-10-19-16-5-3-2-4-14(12)16/h2-7,9-10,19H,8H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5591 kcal/mol

Physical Properties
Molecular Weight: 390.224 g/mol	logS: -4.85823	SlogP: 4.26209	Reactive groups: 0

Topological Properties
Globularity: 0.113126	Sterimol/B1: 2.55123	Sterimol/B2: 4.3569	Sterimol/B3: 5.07691
Sterimol/B4: 5.28224	Sterimol/L: 15.7955

Surface and Volume Properties
Accessible surface: 560.418	Positive charged surface: 285.098	Negative charged surface: 271.667	Volume: 298.75
Hydrophobic surface: 479.081	Hydrophilic surface: 81.337

Pharmacophoric Properties
Hydrogen bond donors: 2	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.