MMsINC Database Search


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MMsINC code: MMs02312958

Type: Neutral
Formula: C₁₂H₁₂N₆O

SMILES:

O(C)c1ccc(-n2c3nc(nc(N)c3nc2)N)cc1

InChI:

InChI=1/C12H12N6O/c1-19-8-4-2-7(3-5-8)18-6-15-9-10(13)16-12(14)17-11(9)18/h2-6H,1H3,(H4,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8177 kcal/mol

Physical Properties
Molecular Weight: 256.269 g/mol	logS: -3.59495	SlogP: 0.9885	Reactive groups: 0

Topological Properties
Globularity: 0.0396224	Sterimol/B1: 2.55098	Sterimol/B2: 3.40501	Sterimol/B3: 4.11925
Sterimol/B4: 5.65276	Sterimol/L: 15.2796

Surface and Volume Properties
Accessible surface: 477.034	Positive charged surface: 350.116	Negative charged surface: 126.918	Volume: 232.5
Hydrophobic surface: 264.933	Hydrophilic surface: 212.101

Pharmacophoric Properties
Hydrogen bond donors: 2	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.