MMsINC Database Search


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

MMsINC code: MMs02408956

Type: Ionized
Formula: C₁₃H₁₁N₄O₂-

SMILES:

O=C([O-])c1ccc(N=NN(N)c2ccccc2)cc1

InChI:

InChI=1/C13H12N4O2/c14-17(12-4-2-1-3-5-12)16-15-11-8-6-10(7-9-11)13(18)19/h1-9H,14H2,(H,18,19)/p-1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4214 kcal/mol

Physical Properties
Molecular Weight: 255.257 g/mol	logS: -3.18475	SlogP: 1.4291	Reactive groups: 0

Topological Properties
Globularity: 0.0470549	Sterimol/B1: 2.80511	Sterimol/B2: 3.05561	Sterimol/B3: 3.6884
Sterimol/B4: 5.87656	Sterimol/L: 15.9948

Surface and Volume Properties
Accessible surface: 490.989	Positive charged surface: 245.936	Negative charged surface: 245.052	Volume: 237
Hydrophobic surface: 345.625	Hydrophilic surface: 145.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02408955
NCID-ZINC04805081