MMsINC Database Search


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MMsINC code: MMs00157720

Type: Neutral
Formula: C₁₅H₁₁IN₂O

SMILES:

Ic1ccc(N2C(=Nc3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C15H11IN2O/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(16)7-9-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4372 kcal/mol

Physical Properties
Molecular Weight: 362.17 g/mol	logS: -4.9082	SlogP: 4.0015	Reactive groups: 0

Topological Properties
Globularity: 0.0829093	Sterimol/B1: 2.44524	Sterimol/B2: 3.62063	Sterimol/B3: 3.62515
Sterimol/B4: 6.63462	Sterimol/L: 16.0374

Surface and Volume Properties
Accessible surface: 495.301	Positive charged surface: 224.496	Negative charged surface: 270.804	Volume: 264.75
Hydrophobic surface: 450.41	Hydrophilic surface: 44.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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.