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MMsINC code: MMs02076391

Type: Neutral
Formula: C₁₁H₁₀N₄O₃

SMILES:

O=C1NC(=NN=C1C)Nc1ccccc1C(O)=O

InChI:

InChI=1/C11H10N4O3/c1-6-9(16)13-11(15-14-6)12-8-5-3-2-4-7(8)10(17)18/h2-5H,1H3,(H,17,18)(H2,12,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7549 kcal/mol

Physical Properties
Molecular Weight: 246.226 g/mol	logS: -2.57391	SlogP: 0.6584	Reactive groups: 0

Topological Properties
Globularity: 0.0465556	Sterimol/B1: 2.39679	Sterimol/B2: 3.45901	Sterimol/B3: 4.23179
Sterimol/B4: 5.13236	Sterimol/L: 12.9757

Surface and Volume Properties
Accessible surface: 434.743	Positive charged surface: 251.635	Negative charged surface: 183.108	Volume: 210.125
Hydrophobic surface: 226.438	Hydrophilic surface: 208.305

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02076392
IFLAB-ZINC05154644