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MMsINC code: MMs02273555

Type: Ionized
Formula: C₁₅H₁₄N₅O₄-

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)CNc1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C15H15N5O4/c1-19-12-11(13(21)20(2)15(19)24)17-10(18-12)7-16-9-5-3-8(4-6-9)14(22)23/h3-6,16H,7H2,1-2H3,(H,17,18)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.95024 kcal/mol

Physical Properties
Molecular Weight: 328.308 g/mol	logS: -2.42035	SlogP: 0.2935	Reactive groups: 0

Topological Properties
Globularity: 0.0406181	Sterimol/B1: 2.14484	Sterimol/B2: 2.97981	Sterimol/B3: 3.75179
Sterimol/B4: 7.13483	Sterimol/L: 17.602

Surface and Volume Properties
Accessible surface: 563.899	Positive charged surface: 357.529	Negative charged surface: 206.37	Volume: 287.5
Hydrophobic surface: 328.102	Hydrophilic surface: 235.797

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02273554
NCID-ZINC01627329