MMsINC Database Search


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MMsINC code: MMs03181092

Type: Neutral
Formula: C₁₁H₁₆N₆O₄

SMILES:

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

InChI:

InChI=1/C11H16N6O4/c12-8-5-9(16-11(13)15-8)17(3-14-5)10-7(20)6(19)4(21-10)1-2-18/h3-4,6-7,10,18-20H,1-2H2,(H4,12,13,15,16)/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7366 kcal/mol

Physical Properties
Molecular Weight: 296.287 g/mol	logS: -1.48707	SlogP: -1.9122	Reactive groups: 0

Topological Properties
Globularity: 0.0737092	Sterimol/B1: 3.21368	Sterimol/B2: 3.3564	Sterimol/B3: 3.39071
Sterimol/B4: 5.97613	Sterimol/L: 14.5897

Surface and Volume Properties
Accessible surface: 497.615	Positive charged surface: 396.052	Negative charged surface: 101.563	Volume: 250.5
Hydrophobic surface: 156.718	Hydrophilic surface: 340.897

Pharmacophoric Properties
Hydrogen bond donors: 5	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.