MMsINC Database Search


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

MMsINC code: MMs02525906

Type: Neutral
Formula: C₁₃H₁₂N₄O₂

SMILES:

O=C(NCc1ncccc1)c1ccc(nc1)\C=N\O

InChI:

InChI=1/C13H12N4O2/c18-13(16-8-11-3-1-2-6-14-11)10-4-5-12(9-17-19)15-7-10/h1-7,9,19H,8H2,(H,16,18)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3488 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -0.9098	SlogP: 1.4811	Reactive groups: 0

Topological Properties
Globularity: 0.0415317	Sterimol/B1: 2.41211	Sterimol/B2: 3.86593	Sterimol/B3: 4.80257
Sterimol/B4: 5.67898	Sterimol/L: 15.8129

Surface and Volume Properties
Accessible surface: 507.084	Positive charged surface: 327.303	Negative charged surface: 179.781	Volume: 239.125
Hydrophobic surface: 324.128	Hydrophilic surface: 182.956

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.