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MMsINC code: MMs02499274

Type: Neutral
Formula: C₁₁H₁₆N₄O₆

SMILES:

O1C(CO)C(O)CC1N1C=C(CN(N=O)C)C(=O)NC1=O

InChI:

InChI=1/C11H16N4O6/c1-14(13-20)3-6-4-15(11(19)12-10(6)18)9-2-7(17)8(5-16)21-9/h4,7-9,16-17H,2-3,5H2,1H3,(H,12,18,19)/t7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.57 kcal/mol

Physical Properties
Molecular Weight: 300.271 g/mol	logS: -0.48584	SlogP: -1.4965	Reactive groups: 0

Topological Properties
Globularity: 0.165761	Sterimol/B1: 2.67329	Sterimol/B2: 3.00728	Sterimol/B3: 3.99918
Sterimol/B4: 7.7023	Sterimol/L: 11.965

Surface and Volume Properties
Accessible surface: 474.901	Positive charged surface: 314.577	Negative charged surface: 160.323	Volume: 248.625
Hydrophobic surface: 256.873	Hydrophilic surface: 218.028

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.