MMsINC Database Search


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MMsINC code: MMs03766570

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O(CC)c1cc2c(nc3n[nH]c(N)c3c2)cc1

InChI:

InChI=1/C12H12N4O/c1-2-17-8-3-4-10-7(5-8)6-9-11(13)15-16-12(9)14-10/h3-6H,2H2,1H3,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1322 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -3.90293	SlogP: 2.092	Reactive groups: 0

Topological Properties
Globularity: 0.00779926	Sterimol/B1: 2.37535	Sterimol/B2: 2.37539	Sterimol/B3: 2.84425
Sterimol/B4: 5.47841	Sterimol/L: 15.107

Surface and Volume Properties
Accessible surface: 440.636	Positive charged surface: 271.049	Negative charged surface: 158.483	Volume: 216.5
Hydrophobic surface: 254.848	Hydrophilic surface: 185.788

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

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Ions/Tautomers related molecules: no related molecules available.