MMsINC Database Search


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MMsINC code: MMs02101992

Type: Neutral
Formula: C₁₂H₁₀N₄O₂

SMILES:

O1CCOc2c1cc(-n1cnc(C#N)c1N)cc2

InChI:

InChI=1/C12H10N4O2/c13-6-9-12(14)16(7-15-9)8-1-2-10-11(5-8)18-4-3-17-10/h1-2,5,7H,3-4,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.649 kcal/mol

Physical Properties
Molecular Weight: 242.238 g/mol	logS: -2.49256	SlogP: 1.09738	Reactive groups: 0

Topological Properties
Globularity: 0.0494361	Sterimol/B1: 2.13008	Sterimol/B2: 2.87488	Sterimol/B3: 3.76896
Sterimol/B4: 5.14085	Sterimol/L: 15.2447

Surface and Volume Properties
Accessible surface: 439.936	Positive charged surface: 290.43	Negative charged surface: 149.507	Volume: 215.875
Hydrophobic surface: 268.119	Hydrophilic surface: 171.817

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.