MMsINC Database Search


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MMsINC code: MMs02329977

Type: Ionized
Formula: C₁₃H₁₂IN₂O₃-

SMILES:

ICC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C13H13IN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5069 kcal/mol

Physical Properties
Molecular Weight: 371.154 g/mol	logS: -3.94694	SlogP: 0.38007	Reactive groups: 1

Topological Properties
Globularity: 0.258619	Sterimol/B1: 2.20356	Sterimol/B2: 5.26666	Sterimol/B3: 5.63645
Sterimol/B4: 5.88458	Sterimol/L: 12.1532

Surface and Volume Properties
Accessible surface: 486.225	Positive charged surface: 217.83	Negative charged surface: 265.332	Volume: 263.375
Hydrophobic surface: 335.172	Hydrophilic surface: 151.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02329976
NCID-ZINC01700128