MMsINC Database Search


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MMsINC code: MMs02329976

Type: Neutral
Formula: C₁₃H₁₃IN₂O₃

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)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.719 kcal/mol

Physical Properties
Molecular Weight: 372.162 g/mol	logS: -3.68649	SlogP: 1.71477	Reactive groups: 1

Topological Properties
Globularity: 0.180289	Sterimol/B1: 2.14745	Sterimol/B2: 5.45029	Sterimol/B3: 5.92437
Sterimol/B4: 5.97651	Sterimol/L: 12.3818

Surface and Volume Properties
Accessible surface: 500.632	Positive charged surface: 242.012	Negative charged surface: 255.823	Volume: 261.375
Hydrophobic surface: 343.125	Hydrophilic surface: 157.507

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02329977
NCID-ZINC01700128