MMsINC Database Search


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MMsINC code: MMs02387674

Type: Neutral
Formula: C₁₁H₁₆N₆O₄

SMILES:

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

InChI:

InChI=1/C11H16N6O4/c1-3(18)7-5(19)6(20)10(21-7)17-2-14-4-8(12)15-11(13)16-9(4)17/h2-3,5-7,10,18-20H,1H3,(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)=67.8451 kcal/mol

Physical Properties
Molecular Weight: 296.287 g/mol	logS: -1.61251	SlogP: -1.9138	Reactive groups: 0

Topological Properties
Globularity: 0.10793	Sterimol/B1: 2.43737	Sterimol/B2: 3.40216	Sterimol/B3: 5.25767
Sterimol/B4: 5.32405	Sterimol/L: 13.954

Surface and Volume Properties
Accessible surface: 486.817	Positive charged surface: 373.75	Negative charged surface: 113.067	Volume: 251.125
Hydrophobic surface: 152.217	Hydrophilic surface: 334.6

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.