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MMsINC code: MMs01807731

Type: Neutral
Formula: C₁₂H₁₂N₄O₄

SMILES:

O=C1N(N=Nc2c1cccc2)CC(=O)NC(C(O)=O)C

InChI:

InChI=1/C12H12N4O4/c1-7(12(19)20)13-10(17)6-16-11(18)8-4-2-3-5-9(8)14-15-16/h2-5,7H,6H2,1H3,(H,13,17)(H,19,20)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4321 kcal/mol

Physical Properties
Molecular Weight: 276.252 g/mol	logS: -2.25034	SlogP: 0.7304	Reactive groups: 0

Topological Properties
Globularity: 0.0632282	Sterimol/B1: 2.31688	Sterimol/B2: 2.36304	Sterimol/B3: 4.50509
Sterimol/B4: 5.34366	Sterimol/L: 16.0097

Surface and Volume Properties
Accessible surface: 491.574	Positive charged surface: 272.594	Negative charged surface: 218.98	Volume: 239
Hydrophobic surface: 303.401	Hydrophilic surface: 188.173

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01807732
IBS-ZINC02223276