MMsINC Database Search


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

MMsINC code: MMs02870600

Type: Neutral
Formula: C₁₂H₉N₅O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\NC(=O)c1nccnc1

InChI:

InChI=1/C12H9N5O4/c18-11-2-1-9(17(20)21)5-8(11)6-15-16-12(19)10-7-13-3-4-14-10/h1-7,18H,(H,16,19)/b15-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.114 kcal/mol

Physical Properties
Molecular Weight: 287.235 g/mol	logS: -1.60307	SlogP: 0.8543	Reactive groups: 0

Topological Properties
Globularity: 0.00125331	Sterimol/B1: 2.12363	Sterimol/B2: 2.18777	Sterimol/B3: 3.46489
Sterimol/B4: 5.33862	Sterimol/L: 17.6063

Surface and Volume Properties
Accessible surface: 494.336	Positive charged surface: 301.905	Negative charged surface: 192.431	Volume: 240
Hydrophobic surface: 271.56	Hydrophilic surface: 222.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.