MMsINC Database Search


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

MMsINC code: MMs01014355

Type: Ionized
Formula: C₁₅H₁₂N₃O₂-

SMILES:

O=C([O-])Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C15H13N3O2/c1-10-17-13-3-2-8-16-15(13)18(10)12-6-4-11(5-7-12)9-14(19)20/h2-8H,9H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8696 kcal/mol

Physical Properties
Molecular Weight: 266.28 g/mol	logS: -3.78498	SlogP: 1.02129	Reactive groups: 0

Topological Properties
Globularity: 0.0427721	Sterimol/B1: 2.15185	Sterimol/B2: 2.55564	Sterimol/B3: 4.01205
Sterimol/B4: 8.16313	Sterimol/L: 13.9495

Surface and Volume Properties
Accessible surface: 480.705	Positive charged surface: 268.741	Negative charged surface: 211.965	Volume: 248.125
Hydrophobic surface: 361.037	Hydrophilic surface: 119.668

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:

MMs01014354
CHEMDIV-ZINC06751389