MMsINC Database Search


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MMsINC code: MMs02390588

Type: Neutral
Formula: C₁₁H₁₄N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2nc(OC)ncc2nc1

InChI:

InChI=1/C11H14N4O5/c1-19-11-12-2-5-9(14-11)15(4-13-5)10-8(18)7(17)6(3-16)20-10/h2,4,6-8,10,16-18H,3H2,1H3/t6-,7+,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1535 kcal/mol

Physical Properties
Molecular Weight: 282.256 g/mol	logS: -1.58266	SlogP: -1.4581	Reactive groups: 0

Topological Properties
Globularity: 0.0658095	Sterimol/B1: 2.95276	Sterimol/B2: 3.04463	Sterimol/B3: 4.02438
Sterimol/B4: 5.65057	Sterimol/L: 14.8016

Surface and Volume Properties
Accessible surface: 487.754	Positive charged surface: 390.111	Negative charged surface: 97.6429	Volume: 239.875
Hydrophobic surface: 276.694	Hydrophilic surface: 211.06

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

MMs02390589
NCID-ZINC04537241