MMsINC Database Search


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

MMsINC code: MMs02370053

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

O=C1NC(C([N+](=O)[O-])CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H13N3O3/c17-12-6-5-11(16(18)19)13(15-12)9-7-14-10-4-2-1-3-8(9)10/h1-4,7,11,13-14H,5-6H2,(H,15,17)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4291 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -2.81415	SlogP: 1.8598	Reactive groups: 1

Topological Properties
Globularity: 0.108823	Sterimol/B1: 2.48226	Sterimol/B2: 2.93273	Sterimol/B3: 4.81832
Sterimol/B4: 5.90243	Sterimol/L: 13.1901

Surface and Volume Properties
Accessible surface: 437.771	Positive charged surface: 231.069	Negative charged surface: 203.379	Volume: 226.25
Hydrophobic surface: 281.167	Hydrophilic surface: 156.604

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.