MMsINC Database Search


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MMsINC code: MMs00648341

Type: Neutral
Formula: C₁₆H₁₃IN₄O

SMILES:

Ic1cc2c(ncnc2Nc2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C16H13IN4O/c1-10(22)20-12-3-5-13(6-4-12)21-16-14-8-11(17)2-7-15(14)18-9-19-16/h2-9H,1H3,(H,20,22)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.295 kcal/mol

Physical Properties
Molecular Weight: 404.211 g/mol	logS: -5.26697	SlogP: 3.9364	Reactive groups: 0

Topological Properties
Globularity: 0.0132406	Sterimol/B1: 2.72724	Sterimol/B2: 2.88968	Sterimol/B3: 5.10258
Sterimol/B4: 5.71514	Sterimol/L: 17.4574

Surface and Volume Properties
Accessible surface: 563.46	Positive charged surface: 286.319	Negative charged surface: 271.16	Volume: 297.375
Hydrophobic surface: 436.837	Hydrophilic surface: 126.623

Pharmacophoric Properties
Hydrogen bond donors: 2	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.