MMsINC Database Search


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MMsINC code: MMs03465879

Type: Neutral
Formula: C₁₁H₁₇N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C2NC(=O)N(C)C(N)=C2N=C1

InChI:

InChI=1/C11H17N5O5/c1-15-8(12)5-9(14-11(15)20)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,9-10,17-19H,2,12H2,1H3,(H,14,20)/t4-,6-,7-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8332 kcal/mol

Physical Properties
Molecular Weight: 299.287 g/mol	logS: 0.31679	SlogP: -3.1218	Reactive groups: 0

Topological Properties
Globularity: 0.0936084	Sterimol/B1: 3.34429	Sterimol/B2: 3.43923	Sterimol/B3: 3.63603
Sterimol/B4: 5.10209	Sterimol/L: 14.4245

Surface and Volume Properties
Accessible surface: 496.363	Positive charged surface: 388.827	Negative charged surface: 107.536	Volume: 253.375
Hydrophobic surface: 199.659	Hydrophilic surface: 296.704

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.