MMsINC Database Search


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

MMsINC code: MMs03520050

Type: Ionized
Formula: C₁₃H₁₂N₃O₃-

SMILES:

O=C([O-])C1N(N=O)C(c2[nH]c3c(c2C1)cccc3)C

InChI:

InChI=1/C13H13N3O3/c1-7-12-9(6-11(13(17)18)16(7)15-19)8-4-2-3-5-10(8)14-12/h2-5,7,11,14H,6H2,1H3,(H,17,18)/p-1/t7-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3826 kcal/mol

Physical Properties
Molecular Weight: 258.257 g/mol	logS: -2.76892	SlogP: 0.98237	Reactive groups: 0

Topological Properties
Globularity: 0.0565846	Sterimol/B1: 2.29022	Sterimol/B2: 2.54525	Sterimol/B3: 3.60585
Sterimol/B4: 7.17933	Sterimol/L: 13.1525

Surface and Volume Properties
Accessible surface: 445.921	Positive charged surface: 217.918	Negative charged surface: 223.025	Volume: 228.75
Hydrophobic surface: 325.309	Hydrophilic surface: 120.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03520049
PUBCHEM-ZINC06067129