MMsINC Database Search


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MMsINC code: MMs02657886

Type: Neutral
Formula: C₁₂H₈N₄O

SMILES:

O=CNc1ncc(nc1C#N)-c1ccccc1

InChI:

InChI=1/C12H8N4O/c13-6-10-12(15-8-17)14-7-11(16-10)9-4-2-1-3-5-9/h1-5,7-8H,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6664 kcal/mol

Physical Properties
Molecular Weight: 224.223 g/mol	logS: -2.17726	SlogP: 1.58358	Reactive groups: 0

Topological Properties
Globularity: 1.81884e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09855	Sterimol/B3: 3.93163
Sterimol/B4: 5.41296	Sterimol/L: 14.1409

Surface and Volume Properties
Accessible surface: 427.969	Positive charged surface: 247.82	Negative charged surface: 174.613	Volume: 208.25
Hydrophobic surface: 241.247	Hydrophilic surface: 186.722

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.