MMsINC Database Search


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MMsINC code: MMs03239124

Type: Ionized
Formula: C₁₄H₁₂N₃O₂-

SMILES:

O=C([O-])c1cc(N=Nc2ccc(NC)cc2)ccc1

InChI:

InChI=1/C14H13N3O2/c1-15-11-5-7-12(8-6-11)16-17-13-4-2-3-10(9-13)14(18)19/h2-9,15H,1H3,(H,18,19)/p-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2519 kcal/mol

Physical Properties
Molecular Weight: 254.269 g/mol	logS: -3.30399	SlogP: 2.5072	Reactive groups: 0

Topological Properties
Globularity: 0.0207441	Sterimol/B1: 2.69834	Sterimol/B2: 2.82515	Sterimol/B3: 4.01724
Sterimol/B4: 4.80346	Sterimol/L: 17.0344

Surface and Volume Properties
Accessible surface: 501.661	Positive charged surface: 280.103	Negative charged surface: 221.558	Volume: 242.5
Hydrophobic surface: 388.83	Hydrophilic surface: 112.831

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03239123
PUBCHEM-ZINC05318774