MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02816551

Type: Neutral
Formula: C₉H₁₀IN₅O

SMILES:

I\C=C\COCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H10IN5O/c10-2-1-3-16-6-15-5-14-7-8(11)12-4-13-9(7)15/h1-2,4-5H,3,6H2,(H2,11,12,13)/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0363 kcal/mol

Physical Properties
Molecular Weight: 331.117 g/mol	logS: -3.32707	SlogP: 1.7066	Reactive groups: 0

Topological Properties
Globularity: 0.0182236	Sterimol/B1: 2.48708	Sterimol/B2: 2.67755	Sterimol/B3: 2.70199
Sterimol/B4: 5.93847	Sterimol/L: 16.3494

Surface and Volume Properties
Accessible surface: 479.76	Positive charged surface: 294.188	Negative charged surface: 185.572	Volume: 224.625
Hydrophobic surface: 289.122	Hydrophilic surface: 190.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.