MMsINC Database Search


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

MMsINC code: MMs02330145

Type: Ionized
Formula: C₁₀H₉N₂O₃-

SMILES:

O=C(NCC=C)c1cc(cnc1)C(=O)[O-]

InChI:

InChI=1/C10H10N2O3/c1-2-3-12-9(13)7-4-8(10(14)15)6-11-5-7/h2,4-6H,1,3H2,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1724 kcal/mol

Physical Properties
Molecular Weight: 205.193 g/mol	logS: -0.99895	SlogP: -0.6391	Reactive groups: 0

Topological Properties
Globularity: 0.0430321	Sterimol/B1: 2.26109	Sterimol/B2: 3.62403	Sterimol/B3: 3.72217
Sterimol/B4: 4.11897	Sterimol/L: 14.3262

Surface and Volume Properties
Accessible surface: 415.416	Positive charged surface: 235.997	Negative charged surface: 179.419	Volume: 189.5
Hydrophobic surface: 201.82	Hydrophilic surface: 213.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02330144
NCID-ZINC01700395