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MMsINC code: MMs01862263

Type: Neutral
Formula: C₁₇H₁₄N₄O₄

SMILES:

O=C1N(N=Nc2c1cccc2)C(C(=O)NCC(O)=O)c1ccccc1

InChI:

InChI=1/C17H14N4O4/c22-14(23)10-18-16(24)15(11-6-2-1-3-7-11)21-17(25)12-8-4-5-9-13(12)19-20-21/h1-9,15H,10H2,(H,18,24)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.809 kcal/mol

Physical Properties
Molecular Weight: 338.323 g/mol	logS: -3.69103	SlogP: 2.1787	Reactive groups: 0

Topological Properties
Globularity: 0.119398	Sterimol/B1: 2.46598	Sterimol/B2: 3.7021	Sterimol/B3: 4.16867
Sterimol/B4: 8.59167	Sterimol/L: 16.2936

Surface and Volume Properties
Accessible surface: 569.411	Positive charged surface: 299.542	Negative charged surface: 269.869	Volume: 300.5
Hydrophobic surface: 397.711	Hydrophilic surface: 171.7

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

MMs01862264
IBS-ZINC02432304