MMsINC Database Search


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

MMsINC code: MMs03380535

Type: Ionized
Formula: C₁₅H₁₀NO₃-

SMILES:

O=C([O-])Cc1cc(ccc1)-c1ccccc1N=C=O

InChI:

InChI=1/C15H11NO3/c17-10-16-14-7-2-1-6-13(14)12-5-3-4-11(8-12)9-15(18)19/h1-8H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6741 kcal/mol

Physical Properties
Molecular Weight: 252.249 g/mol	logS: -4.03289	SlogP: 1.61327	Reactive groups: 1

Topological Properties
Globularity: 0.145911	Sterimol/B1: 2.49405	Sterimol/B2: 3.37033	Sterimol/B3: 4.90348
Sterimol/B4: 7.11917	Sterimol/L: 13.7627

Surface and Volume Properties
Accessible surface: 473.947	Positive charged surface: 237.802	Negative charged surface: 234.333	Volume: 239
Hydrophobic surface: 306.315	Hydrophilic surface: 167.632

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03380534
PUBCHEM-ZINC05768003