MMsINC Database Search


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

MMsINC code: MMs01227355

Type: Neutral
Formula: C₁₄H₉N₃O₃

SMILES:

O1c2c(cccc2)C(O)=C(\C=N\c2ncccn2)C1=O

InChI:

InChI=1/C14H9N3O3/c18-12-9-4-1-2-5-11(9)20-13(19)10(12)8-17-14-15-6-3-7-16-14/h1-8,18H/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4192 kcal/mol

Physical Properties
Molecular Weight: 267.244 g/mol	logS: -3.91045	SlogP: 2.0672	Reactive groups: 0

Topological Properties
Globularity: 0.00259484	Sterimol/B1: 2.19475	Sterimol/B2: 2.51529	Sterimol/B3: 3.07498
Sterimol/B4: 4.99751	Sterimol/L: 16.3092

Surface and Volume Properties
Accessible surface: 477.183	Positive charged surface: 299.97	Negative charged surface: 177.213	Volume: 236.25
Hydrophobic surface: 329.457	Hydrophilic surface: 147.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.