MMsINC Database Search


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MMsINC code: MMs01502862

Type: Neutral
Formula: C₁₇H₁₃IN₂O

SMILES:

Ic1ccc(NC(=O)c2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C17H13IN2O/c1-11-10-15(14-4-2-3-5-16(14)19-11)17(21)20-13-8-6-12(18)7-9-13/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1018 kcal/mol

Physical Properties
Molecular Weight: 388.208 g/mol	logS: -5.24832	SlogP: 4.40012	Reactive groups: 0

Topological Properties
Globularity: 0.0186404	Sterimol/B1: 2.09856	Sterimol/B2: 2.53967	Sterimol/B3: 2.8891
Sterimol/B4: 8.90147	Sterimol/L: 16.6841

Surface and Volume Properties
Accessible surface: 541.668	Positive charged surface: 251.884	Negative charged surface: 284.747	Volume: 292.375
Hydrophobic surface: 497.467	Hydrophilic surface: 44.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.