MMsINC Database Search


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

MMsINC code: MMs03217074

Type: Neutral
Formula: C₇H₈N₂O₃

SMILES:

Oc1c(N)cc(cc1N)C(O)=O

InChI:

InChI=1/C7H8N2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,8-9H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0864 kcal/mol

Physical Properties
Molecular Weight: 168.152 g/mol	logS: -0.43409	SlogP: 0.2548	Reactive groups: 0

Topological Properties
Globularity: 0.0067568	Sterimol/B1: 2.11648	Sterimol/B2: 2.16082	Sterimol/B3: 3.07642
Sterimol/B4: 5.97426	Sterimol/L: 10.4214

Surface and Volume Properties
Accessible surface: 337.954	Positive charged surface: 221.791	Negative charged surface: 116.163	Volume: 144.5
Hydrophobic surface: 86.4849	Hydrophilic surface: 251.4691

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

MMs03217075
PUBCHEM-ZINC05161627