MMsINC Database Search


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MMsINC code: MMs03180898

Type: Neutral
Formula: C₁₁H₁₆N₆O₅

SMILES:

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

InChI:

InChI=1/C11H16N6O5/c12-8-4-9(16-11(13)15-8)17(2-14-4)10-6(21)5(20)7(22-10)3(19)1-18/h2-3,5-7,10,18-21H,1H2,(H4,12,13,15,16)/t3-,5+,6-,7+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1465 kcal/mol

Physical Properties
Molecular Weight: 312.286 g/mol	logS: -1.08276	SlogP: -2.9414	Reactive groups: 0

Topological Properties
Globularity: 0.0698385	Sterimol/B1: 3.09312	Sterimol/B2: 3.24188	Sterimol/B3: 3.53784
Sterimol/B4: 6.54026	Sterimol/L: 14.4244

Surface and Volume Properties
Accessible surface: 504.974	Positive charged surface: 388.806	Negative charged surface: 116.168	Volume: 256.75
Hydrophobic surface: 135.038	Hydrophilic surface: 369.936

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.