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MMsINC code: MMs02357814

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O=C(Nc1nc(nc(c1)-c1ncccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1039 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -1.90658	SlogP: 1.80542	Reactive groups: 0

Topological Properties
Globularity: 0.00973101	Sterimol/B1: 1.98821	Sterimol/B2: 2.50808	Sterimol/B3: 2.61285
Sterimol/B4: 8.02379	Sterimol/L: 14.6926

Surface and Volume Properties
Accessible surface: 458.935	Positive charged surface: 301.081	Negative charged surface: 157.854	Volume: 220.75
Hydrophobic surface: 357.068	Hydrophilic surface: 101.867

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.