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MMsINC code: MMs02239943

Type: Neutral
Formula: C₁₅H₁₈N₄O₄

SMILES:

O(C(=O)C1NC(c2[nH]cnc2C1)c1c([O-])c([nH+]cc1CO)C)C

InChI:

InChI=1/C15H18N4O4/c1-7-14(21)11(8(5-20)4-16-7)13-12-9(17-6-18-12)3-10(19-13)15(22)23-2/h4,6,10,13,19-21H,3,5H2,1-2H3,(H,17,18)/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.094 kcal/mol

Physical Properties
Molecular Weight: 318.333 g/mol	logS: -1.09576	SlogP: 0.30689	Reactive groups: 0

Topological Properties
Globularity: 0.269659	Sterimol/B1: 2.11443	Sterimol/B2: 4.00578	Sterimol/B3: 5.65116
Sterimol/B4: 7.67419	Sterimol/L: 14.0561

Surface and Volume Properties
Accessible surface: 539.851	Positive charged surface: 420.255	Negative charged surface: 119.596	Volume: 285.875
Hydrophobic surface: 339.456	Hydrophilic surface: 200.395

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 1
Chiral centers: 2

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

MMs02239944
NCID-ZINC01582999