MMsINC Database Search


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MMsINC code: MMs02626430

Type: Neutral
Formula: C₁₂H₁₄N₄O₂

SMILES:

O(C)c1cc(ccc1O)Cc1cnc(nc1N)N

InChI:

InChI=1/C12H14N4O2/c1-18-10-5-7(2-3-9(10)17)4-8-6-15-12(14)16-11(8)13/h2-3,5-6,17H,4H2,1H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7868 kcal/mol

Physical Properties
Molecular Weight: 246.27 g/mol	logS: -2.13386	SlogP: 0.94597	Reactive groups: 0

Topological Properties
Globularity: 0.132294	Sterimol/B1: 2.20148	Sterimol/B2: 3.48215	Sterimol/B3: 3.91163
Sterimol/B4: 7.03557	Sterimol/L: 12.8236

Surface and Volume Properties
Accessible surface: 462.558	Positive charged surface: 351.024	Negative charged surface: 111.535	Volume: 229.875
Hydrophobic surface: 240.997	Hydrophilic surface: 221.561

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.