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MMsINC code: MMs02419864

Type: Neutral
Formula: C₁₂H₂₁N₃O₅

SMILES:

O1C(CO)C(O)C(O)C(O)C1n1cc(nc1)CCNC

InChI:

InChI=1/C12H21N3O5/c1-13-3-2-7-4-15(6-14-7)12-11(19)10(18)9(17)8(5-16)20-12/h4,6,8-13,16-19H,2-3,5H2,1H3/t8-,9+,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8067 kcal/mol

Physical Properties
Molecular Weight: 287.316 g/mol	logS: 0.79995	SlogP: -2.28713	Reactive groups: 0

Topological Properties
Globularity: 0.0614474	Sterimol/B1: 2.69759	Sterimol/B2: 4.25167	Sterimol/B3: 4.38047
Sterimol/B4: 5.46826	Sterimol/L: 16.3718

Surface and Volume Properties
Accessible surface: 535.862	Positive charged surface: 450.56	Negative charged surface: 85.302	Volume: 265.625
Hydrophobic surface: 317.369	Hydrophilic surface: 218.493

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02419865
NCID-ZINC04963204