MMsINC Database Search


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MMsINC code: MMs03539134

Type: Ionized
Formula: C₉H₁₁N₂O₃-

SMILES:

Oc1ccc(cc1)CC(NN)C(=O)[O-]

InChI:

InChI=1/C9H12N2O3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5,10H2,(H,13,14)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6181 kcal/mol

Physical Properties
Molecular Weight: 195.198 g/mol	logS: -0.98554	SlogP: -1.48353	Reactive groups: 0

Topological Properties
Globularity: 0.069509	Sterimol/B1: 2.86074	Sterimol/B2: 3.12614	Sterimol/B3: 3.25425
Sterimol/B4: 5.16216	Sterimol/L: 12.1583

Surface and Volume Properties
Accessible surface: 385.946	Positive charged surface: 216.25	Negative charged surface: 169.696	Volume: 180.25
Hydrophobic surface: 184.021	Hydrophilic surface: 201.925

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03539133
PUBCHEM-ZINC06092944