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MMsINC code: MMs03915157

Type: Neutral
Formula: C₈H₁₁N₃O₄

SMILES:

O(NC(Cc1nc[nH]c1)C(O)=O)C(=O)C

InChI:

InChI=1/C8H11N3O4/c1-5(12)15-11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7,11H,2H2,1H3,(H,9,10)(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4883 kcal/mol

Physical Properties
Molecular Weight: 213.193 g/mol	logS: -0.28571	SlogP: -0.52693	Reactive groups: 0

Topological Properties
Globularity: 0.110781	Sterimol/B1: 2.20606	Sterimol/B2: 2.7898	Sterimol/B3: 3.83004
Sterimol/B4: 7.37242	Sterimol/L: 11.6635

Surface and Volume Properties
Accessible surface: 412.748	Positive charged surface: 282.846	Negative charged surface: 129.903	Volume: 184.375
Hydrophobic surface: 218.3	Hydrophilic surface: 194.448

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03915158
SIAL-ZINC03122039