MMsINC Database Search


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MMsINC code: MMs02389332

Type: Neutral
Formula: C₁₂H₁₈N₆O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)N(C)C

InChI:

InChI=1/C12H18N6O4/c1-17(2)12-15-9(13)6-10(16-12)18(4-14-6)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-21H,3H2,1-2H3,(H2,13,15,16)/t5-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7186 kcal/mol

Physical Properties
Molecular Weight: 310.314 g/mol	logS: -1.49183	SlogP: -1.8185	Reactive groups: 0

Topological Properties
Globularity: 0.0601187	Sterimol/B1: 3.09631	Sterimol/B2: 3.51827	Sterimol/B3: 3.82894
Sterimol/B4: 6.16591	Sterimol/L: 14.9306

Surface and Volume Properties
Accessible surface: 520.803	Positive charged surface: 442.118	Negative charged surface: 78.6844	Volume: 270.25
Hydrophobic surface: 269.032	Hydrophilic surface: 251.771

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.