MMsINC Database Search


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MMsINC code: MMs00227556

Type: Neutral
Formula: C₁₂H₁₈N₆O₃

SMILES:

O1CCN(CC1)c1nc2-c(n1)n(cnc2N)CC(O)CO

InChI:

InChI=1/C12H18N6O3/c13-10-9-11(18(7-14-10)5-8(20)6-19)16-12(15-9)17-1-3-21-4-2-17/h7-8,19-20H,1-6,13H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.327 kcal/mol

Physical Properties
Molecular Weight: 294.315 g/mol	logS: -1.81364	SlogP: -1.1837	Reactive groups: 0

Topological Properties
Globularity: 0.0601853	Sterimol/B1: 2.61902	Sterimol/B2: 3.84637	Sterimol/B3: 4.39085
Sterimol/B4: 7.08782	Sterimol/L: 14.2536

Surface and Volume Properties
Accessible surface: 516.156	Positive charged surface: 418.472	Negative charged surface: 97.6838	Volume: 264.75
Hydrophobic surface: 310.102	Hydrophilic surface: 206.054

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.