MMsINC Database Search


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MMsINC code: MMs02677099

Type: Neutral
Formula: C₁₂H₁₆N₄O₂

SMILES:

O(CC)c1c2nc(nc(N)c2ccc1OCC)N

InChI:

InChI=1/C12H16N4O2/c1-3-17-8-6-5-7-9(10(8)18-4-2)15-12(14)16-11(7)13/h5-6H,3-4H2,1-2H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4268 kcal/mol

Physical Properties
Molecular Weight: 248.286 g/mol	logS: -3.24436	SlogP: 1.5916	Reactive groups: 0

Topological Properties
Globularity: 0.0331139	Sterimol/B1: 2.46656	Sterimol/B2: 2.93168	Sterimol/B3: 3.87538
Sterimol/B4: 6.93176	Sterimol/L: 13.5407

Surface and Volume Properties
Accessible surface: 486.619	Positive charged surface: 358.696	Negative charged surface: 122.387	Volume: 236.125
Hydrophobic surface: 256.189	Hydrophilic surface: 230.43

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.