MMsINC Database Search


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

MMsINC code: MMs01530047

Type: Ionized
Formula: C₁₅H₁₁N₂O₂-

SMILES:

O=C([O-])CNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C15H12N2O2/c18-14(19)9-16-15-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)15/h1-8H,9H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3135 kcal/mol

Physical Properties
Molecular Weight: 251.265 g/mol	logS: -3.87285	SlogP: 1.5498	Reactive groups: 0

Topological Properties
Globularity: 0.0484658	Sterimol/B1: 2.79705	Sterimol/B2: 2.9647	Sterimol/B3: 4.54806
Sterimol/B4: 7.30356	Sterimol/L: 12.2283

Surface and Volume Properties
Accessible surface: 455.468	Positive charged surface: 230.617	Negative charged surface: 214.807	Volume: 235
Hydrophobic surface: 330.036	Hydrophilic surface: 125.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01530046
ENAMINE-ZINC03892261