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MMsINC code: MMs03290421

Type: Ionized
Formula: C₁₅H₁₉N₄O₄+

SMILES:

O(C(=O)C1[NH2+]C(c2nc[nH]c2C1)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)/p+1/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8691 kcal/mol

Physical Properties
Molecular Weight: 319.341 g/mol	logS: -1.07137	SlogP: -0.71931	Reactive groups: 0

Topological Properties
Globularity: 0.170158	Sterimol/B1: 2.2068	Sterimol/B2: 2.86939	Sterimol/B3: 4.99932
Sterimol/B4: 8.97067	Sterimol/L: 14.4817

Surface and Volume Properties
Accessible surface: 542.466	Positive charged surface: 439.657	Negative charged surface: 102.809	Volume: 288.375
Hydrophobic surface: 345.021	Hydrophilic surface: 197.445

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 2
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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Parent related molecule:

MMs03290420
PUBCHEM-ZINC05503759