MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02428540

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

Oc1ccc(cc1)/C(=N\O)/C(=N\O)/C

InChI:

InChI=1/C9H10N2O3/c1-6(10-13)9(11-14)7-2-4-8(12)5-3-7/h2-5,12-14H,1H3/b10-6+,11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1055 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.29699	SlogP: 1.4206	Reactive groups: 0

Topological Properties
Globularity: 0.0887072	Sterimol/B1: 2.32666	Sterimol/B2: 3.52344	Sterimol/B3: 4.25215
Sterimol/B4: 5.0017	Sterimol/L: 11.4557

Surface and Volume Properties
Accessible surface: 398.396	Positive charged surface: 236.833	Negative charged surface: 161.563	Volume: 178.625
Hydrophobic surface: 211.682	Hydrophilic surface: 186.714

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.