MMsINC Database Search


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MMsINC code: MMs03519561

Type: Neutral
Formula: C₁₄H₁₉N₅O₅

SMILES:

O1C(CO)C(O)CC1n1c2N=C3N(C(O)CC(N3)C)C(=O)c2nc1

InChI:

InChI=1/C14H19N5O5/c1-6-2-9(22)19-13(23)11-12(17-14(19)16-6)18(5-15-11)10-3-7(21)8(4-20)24-10/h5-10,20-22H,2-4H2,1H3,(H,16,17)/t6-,7-,8+,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9598 kcal/mol

Physical Properties
Molecular Weight: 337.336 g/mol	logS: -1.214	SlogP: -1.2372	Reactive groups: 0

Topological Properties
Globularity: 0.0513813	Sterimol/B1: 2.45716	Sterimol/B2: 3.13088	Sterimol/B3: 4.23082
Sterimol/B4: 7.30475	Sterimol/L: 16.193

Surface and Volume Properties
Accessible surface: 553.532	Positive charged surface: 413.36	Negative charged surface: 140.172	Volume: 288.125
Hydrophobic surface: 290.535	Hydrophilic surface: 262.997

Pharmacophoric Properties
Hydrogen bond donors: 4	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.