MMsINC Database Search


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MMsINC code: MMs00119803

Type: Tautomer
Formula: C₁₃H₁₂N₄O₂

SMILES:

O=C(Nc1ncccc1)\C=C(\O)/Nc1ncccc1

InChI:

InChI=1/C13H12N4O2/c18-12(16-10-5-1-3-7-14-10)9-13(19)17-11-6-2-4-8-15-11/h1-9,18H,(H,14,16)(H,15,17,19)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8484 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -1.51987	SlogP: 1.9266	Reactive groups: 0

Topological Properties
Globularity: 0.0476925	Sterimol/B1: 2.27709	Sterimol/B2: 4.21863	Sterimol/B3: 4.34006
Sterimol/B4: 5.04374	Sterimol/L: 15.0277

Surface and Volume Properties
Accessible surface: 482.216	Positive charged surface: 320.124	Negative charged surface: 162.092	Volume: 235.75
Hydrophobic surface: 353.229	Hydrophilic surface: 128.987

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00119802
ASINEX-ZINC00332527