MMsINC Database Search


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MMsINC code: MMs03204396

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O(Nc1nc2c3c(nccc3)ccc2n1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6559 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -2.75832	SlogP: 2.454	Reactive groups: 0

Topological Properties
Globularity: 0.0106297	Sterimol/B1: 2.27876	Sterimol/B2: 2.3831	Sterimol/B3: 2.51273
Sterimol/B4: 7.16893	Sterimol/L: 13.8454

Surface and Volume Properties
Accessible surface: 449.86	Positive charged surface: 330.742	Negative charged surface: 113.553	Volume: 218
Hydrophobic surface: 373.936	Hydrophilic surface: 75.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.