MMsINC Database Search


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MMsINC code: MMs02401657

Type: Neutral
Formula: C₁₁H₁₄N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(OC)c2nc1

InChI:

InChI=1/C11H14N4O5/c1-19-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.233 kcal/mol

Physical Properties
Molecular Weight: 282.256 g/mol	logS: -1.29218	SlogP: -1.4581	Reactive groups: 0

Topological Properties
Globularity: 0.0628497	Sterimol/B1: 2.76631	Sterimol/B2: 3.02748	Sterimol/B3: 3.99596
Sterimol/B4: 5.26103	Sterimol/L: 14.1103

Surface and Volume Properties
Accessible surface: 473.581	Positive charged surface: 382.707	Negative charged surface: 90.8738	Volume: 236.75
Hydrophobic surface: 239.074	Hydrophilic surface: 234.507

Pharmacophoric Properties
Hydrogen bond donors: 3	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.