MMsINC Database Search


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

MMsINC code: MMs03149114

Type: Ionized
Formula: C₁₃H₁₀N₃O₃-

SMILES:

O=C(Nc1ccncc1)c1ccc(N)cc1C(=O)[O-]

InChI:

InChI=1/C13H11N3O3/c14-8-1-2-10(11(7-8)13(18)19)12(17)16-9-3-5-15-6-4-9/h1-7H,14H2,(H,18,19)(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7192 kcal/mol

Physical Properties
Molecular Weight: 256.241 g/mol	logS: -2.04746	SlogP: 0.2796	Reactive groups: 0

Topological Properties
Globularity: 0.00971332	Sterimol/B1: 2.20369	Sterimol/B2: 2.65946	Sterimol/B3: 3.16248
Sterimol/B4: 6.17969	Sterimol/L: 14.6395

Surface and Volume Properties
Accessible surface: 455.237	Positive charged surface: 273.623	Negative charged surface: 181.614	Volume: 227
Hydrophobic surface: 274.745	Hydrophilic surface: 180.492

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

Parent related molecule:

MMs03149113
PUBCHEM-ZINC04661703