MMsINC Database Search


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MMsINC code: MMs03203327

Type: Neutral
Formula: C₁₂H₁₈N₆O₄

SMILES:

O=C1N=C(Nc2n(cnc12)COC(CO)CO)\N=C\N(C)C

InChI:

InChI=1/C12H18N6O4/c1-17(2)5-14-12-15-10-9(11(21)16-12)13-6-18(10)7-22-8(3-19)4-20/h5-6,8,19-20H,3-4,7H2,1-2H3,(H,15,16,21)/b14-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7515 kcal/mol

Physical Properties
Molecular Weight: 310.314 g/mol	logS: -0.71051	SlogP: -1.0116	Reactive groups: 0

Topological Properties
Globularity: 0.0343867	Sterimol/B1: 2.06903	Sterimol/B2: 3.36689	Sterimol/B3: 4.0853
Sterimol/B4: 8.0295	Sterimol/L: 17.5959

Surface and Volume Properties
Accessible surface: 568.491	Positive charged surface: 476.562	Negative charged surface: 91.9282	Volume: 279.75
Hydrophobic surface: 351.433	Hydrophilic surface: 217.058

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.