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MMsINC code: MMs03332420

Type: Neutral
Formula: C₁₀H₁₁N₃O₃

SMILES:

OC(=O)C(NC(=O)N=Nc1ccccc1)C

InChI:

InChI=1/C10H11N3O3/c1-7(9(14)15)11-10(16)13-12-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,16)(H,14,15)/b13-12+/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9073 kcal/mol

Physical Properties
Molecular Weight: 221.216 g/mol	logS: -2.0054	SlogP: 1.953	Reactive groups: 0

Topological Properties
Globularity: 0.031905	Sterimol/B1: 2.29248	Sterimol/B2: 2.83778	Sterimol/B3: 3.6244
Sterimol/B4: 4.84557	Sterimol/L: 15.1138

Surface and Volume Properties
Accessible surface: 451.475	Positive charged surface: 250.519	Negative charged surface: 200.955	Volume: 200.75
Hydrophobic surface: 277.824	Hydrophilic surface: 173.651

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03332421
PUBCHEM-ZINC05641239