MMsINC Database Search


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

MMsINC code: MMs00091237

Type: Ionized
Formula: C₁₅H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc2nc([nH]c2cc1)Cc1ccccc1

InChI:

InChI=1/C15H12N2O2/c18-15(19)11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(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)=44.1517 kcal/mol

Physical Properties
Molecular Weight: 251.265 g/mol	logS: -3.66918	SlogP: 1.51717	Reactive groups: 0

Topological Properties
Globularity: 0.097862	Sterimol/B1: 3.27287	Sterimol/B2: 3.35627	Sterimol/B3: 4.66863
Sterimol/B4: 4.74244	Sterimol/L: 14.9884

Surface and Volume Properties
Accessible surface: 478.758	Positive charged surface: 246.575	Negative charged surface: 232.182	Volume: 239.25
Hydrophobic surface: 348.208	Hydrophilic surface: 130.55

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00091236
ASINEX-ZINC00201211