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MMsINC code: MMs00452056

Type: Ionized
Formula: C₁₃H₁₃N₄O₄-

SMILES:

O=C1N(N=Nc2c1cccc2)C(C(=O)NC(C(=O)[O-])C)C

InChI:

InChI=1/C13H14N4O4/c1-7(13(20)21)14-11(18)8(2)17-12(19)9-5-3-4-6-10(9)15-16-17/h3-8H,1-2H3,(H,14,18)(H,20,21)/p-1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0919 kcal/mol

Physical Properties
Molecular Weight: 289.271 g/mol	logS: -2.838	SlogP: -0.2158	Reactive groups: 0

Topological Properties
Globularity: 0.0701879	Sterimol/B1: 2.06919	Sterimol/B2: 2.72249	Sterimol/B3: 3.91335
Sterimol/B4: 6.97596	Sterimol/L: 15.8831

Surface and Volume Properties
Accessible surface: 505.238	Positive charged surface: 257.697	Negative charged surface: 247.541	Volume: 254.875
Hydrophobic surface: 326.874	Hydrophilic surface: 178.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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:

MMs00452055
AURORAFEINCHEMIE-ZINC02205070