MMsINC Database Search


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

MMsINC code: MMs00833336

Type: Neutral
Formula: C₁₂H₁₁N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(O)=O

InChI:

InChI=1/C12H11N3O4/c16-10(13-5-11(17)18)6-15-7-14-9-4-2-1-3-8(9)12(15)19/h1-4,7H,5-6H2,(H,13,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9952 kcal/mol

Physical Properties
Molecular Weight: 261.237 g/mol	logS: -2.15015	SlogP: 0.003	Reactive groups: 0

Topological Properties
Globularity: 0.0560835	Sterimol/B1: 2.59987	Sterimol/B2: 2.86936	Sterimol/B3: 3.70704
Sterimol/B4: 5.46071	Sterimol/L: 16.358

Surface and Volume Properties
Accessible surface: 473.324	Positive charged surface: 289.142	Negative charged surface: 184.182	Volume: 225.5
Hydrophobic surface: 250.576	Hydrophilic surface: 222.748

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

MMs00833337
CHEMDIV-ZINC00109907