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MMsINC code: MMs03539110

Type: Neutral
Formula: C₉H₁₂N₂O₃

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)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0737 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -0.72509	SlogP: -0.14883	Reactive groups: 0

Topological Properties
Globularity: 0.0645627	Sterimol/B1: 2.5155	Sterimol/B2: 3.3568	Sterimol/B3: 3.50338
Sterimol/B4: 4.8235	Sterimol/L: 12.3451

Surface and Volume Properties
Accessible surface: 383.587	Positive charged surface: 236.775	Negative charged surface: 146.812	Volume: 180
Hydrophobic surface: 173.827	Hydrophilic surface: 209.76

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03539111
PUBCHEM-ZINC06092926