MMsINC Database Search


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MMsINC code: MMs00565391

Type: Neutral
Formula: C₁₅H₁₁IN₂O₂

SMILES:

IC=1C=Cc2nc(cn2C=1)-c1cc2OCCOc2cc1

InChI:

InChI=1/C15H11IN2O2/c16-11-2-4-15-17-12(9-18(15)8-11)10-1-3-13-14(7-10)20-6-5-19-13/h1-4,7-9H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4699 kcal/mol

Physical Properties
Molecular Weight: 378.169 g/mol	logS: -5.13432	SlogP: 3.6904	Reactive groups: 0

Topological Properties
Globularity: 0.00940397	Sterimol/B1: 2.69803	Sterimol/B2: 2.89875	Sterimol/B3: 2.96834
Sterimol/B4: 5.97704	Sterimol/L: 17.7198

Surface and Volume Properties
Accessible surface: 508.076	Positive charged surface: 262.715	Negative charged surface: 245.361	Volume: 270
Hydrophobic surface: 460.352	Hydrophilic surface: 47.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.