MMsINC Database Search


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MMsINC code: MMs02290794

Type: Neutral
Formula: C₁₂H₁₆N₆O

SMILES:

O(CC)c1ccc(Nc2nc(nc(N)c2N)N)cc1

InChI:

InChI=1/C12H16N6O/c1-2-19-8-5-3-7(4-6-8)16-11-9(13)10(14)17-12(15)18-11/h3-6H,2,13H2,1H3,(H5,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3664 kcal/mol

Physical Properties
Molecular Weight: 260.301 g/mol	logS: -2.67255	SlogP: 1.3655	Reactive groups: 0

Topological Properties
Globularity: 0.0193365	Sterimol/B1: 2.71092	Sterimol/B2: 2.9855	Sterimol/B3: 4.51577
Sterimol/B4: 4.7047	Sterimol/L: 16.5723

Surface and Volume Properties
Accessible surface: 493.655	Positive charged surface: 359.621	Negative charged surface: 134.034	Volume: 244.5
Hydrophobic surface: 236.081	Hydrophilic surface: 257.574

Pharmacophoric Properties
Hydrogen bond donors: 4	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.