MMsINC Database Search


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

MMsINC code: MMs02006405

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

o1cccc1C(=O)NCC(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14N4O3/c21-15(10-18-16(22)14-6-3-7-23-14)20-19-9-11-8-17-13-5-2-1-4-12(11)13/h1-9,17H,10H2,(H,18,22)(H,20,21)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4084 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -3.75219	SlogP: 1.641	Reactive groups: 0

Topological Properties
Globularity: 0.00179412	Sterimol/B1: 2.37297	Sterimol/B2: 2.37712	Sterimol/B3: 2.56412
Sterimol/B4: 7.03572	Sterimol/L: 18.8392

Surface and Volume Properties
Accessible surface: 576.703	Positive charged surface: 316.103	Negative charged surface: 254.756	Volume: 286.375
Hydrophobic surface: 384.728	Hydrophilic surface: 191.975

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.