MMsINC Database Search


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MMsINC code: MMs03002742

Type: Neutral
Formula: C₁₃H₁₀IN₃O₂

SMILES:

Ic1cc(\C=N\NC(=O)c2cccnc2)c(O)cc1

InChI:

InChI=1/C13H10IN3O2/c14-11-3-4-12(18)10(6-11)8-16-17-13(19)9-2-1-5-15-7-9/h1-8,18H,(H,17,19)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4962 kcal/mol

Physical Properties
Molecular Weight: 367.146 g/mol	logS: -2.90958	SlogP: 2.1557	Reactive groups: 0

Topological Properties
Globularity: 0.00133525	Sterimol/B1: 2.3004	Sterimol/B2: 2.4156	Sterimol/B3: 3.31062
Sterimol/B4: 5.29543	Sterimol/L: 17.4218

Surface and Volume Properties
Accessible surface: 510.495	Positive charged surface: 269.801	Negative charged surface: 240.693	Volume: 255.875
Hydrophobic surface: 393.281	Hydrophilic surface: 117.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.