MMsINC Database Search


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

MMsINC code: MMs02130384

Type: Neutral
Formula: C₉H₇IN₂O

SMILES:

Ic1ccc(NC(=O)CC#N)cc1

InChI:

InChI=1/C9H7IN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8001 kcal/mol

Physical Properties
Molecular Weight: 286.072 g/mol	logS: -2.83778	SlogP: 2.14338	Reactive groups: 0

Topological Properties
Globularity: 0.0276246	Sterimol/B1: 2.35694	Sterimol/B2: 2.91843	Sterimol/B3: 3.05485
Sterimol/B4: 4.79835	Sterimol/L: 14.2664

Surface and Volume Properties
Accessible surface: 410.169	Positive charged surface: 179.771	Negative charged surface: 230.398	Volume: 189.625
Hydrophobic surface: 285.518	Hydrophilic surface: 124.651

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.