MMsINC Database Search


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MMsINC code: MMs02389315

Type: Neutral
Formula: C₁₁H₁₆N₆O₄

SMILES:

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

InChI:

InChI=1/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3106 kcal/mol

Physical Properties
Molecular Weight: 296.287 g/mol	logS: -1.36088	SlogP: -1.8428	Reactive groups: 0

Topological Properties
Globularity: 0.0572137	Sterimol/B1: 2.72159	Sterimol/B2: 2.98709	Sterimol/B3: 3.59696
Sterimol/B4: 6.35648	Sterimol/L: 14.7517

Surface and Volume Properties
Accessible surface: 506.022	Positive charged surface: 418.061	Negative charged surface: 87.9611	Volume: 251.75
Hydrophobic surface: 213.55	Hydrophilic surface: 292.472

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.