MMsINC Database Search


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

MMsINC code: MMs02272138

Type: Neutral
Formula: C₁₀H₈N₂O₃

SMILES:

Oc1c(cccc1O)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C10H8N2O3/c11-5-7(10(12)15)4-6-2-1-3-8(13)9(6)14/h1-4,13-14H,(H2,12,15)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1959 kcal/mol

Physical Properties
Molecular Weight: 204.185 g/mol	logS: -1.80588	SlogP: 0.490084	Reactive groups: 1

Topological Properties
Globularity: 0.0414987	Sterimol/B1: 2.19596	Sterimol/B2: 2.55475	Sterimol/B3: 3.59087
Sterimol/B4: 5.8824	Sterimol/L: 12.3186

Surface and Volume Properties
Accessible surface: 393.969	Positive charged surface: 220.636	Negative charged surface: 173.333	Volume: 181
Hydrophobic surface: 141.945	Hydrophilic surface: 252.024

Pharmacophoric Properties
Hydrogen bond donors: 3	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.