MMsINC Database Search


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MMsINC code: MMs02130770

Type: Neutral
Formula: C₁₁H₁₁N₃O₃

SMILES:

O=C1N(CCC(=O)NN)C(=O)c2c1cccc2

InChI:

InChI=1/C11H11N3O3/c12-13-9(15)5-6-14-10(16)7-3-1-2-4-8(7)11(14)17/h1-4H,5-6,12H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5427 kcal/mol

Physical Properties
Molecular Weight: 233.227 g/mol	logS: -2.07514	SlogP: -0.3374	Reactive groups: 0

Topological Properties
Globularity: 0.0512169	Sterimol/B1: 2.55721	Sterimol/B2: 3.25357	Sterimol/B3: 3.61065
Sterimol/B4: 4.74135	Sterimol/L: 14.8556

Surface and Volume Properties
Accessible surface: 439.357	Positive charged surface: 256.43	Negative charged surface: 182.928	Volume: 207
Hydrophobic surface: 229.526	Hydrophilic surface: 209.831

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.