MMsINC Database Search


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

MMsINC code: MMs00618452

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C/c1[nH]ccc1

InChI:

InChI=1/C16H13N3O3/c20-14-13(9-12-7-4-8-17-12)15(21)19(16(22)18-14)10-11-5-2-1-3-6-11/h1-9,17H,10H2,(H,18,20,22)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9804 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.06915	SlogP: 1.9431	Reactive groups: 0

Topological Properties
Globularity: 0.0789167	Sterimol/B1: 2.32079	Sterimol/B2: 3.25413	Sterimol/B3: 5.05177
Sterimol/B4: 5.82173	Sterimol/L: 14.9839

Surface and Volume Properties
Accessible surface: 501.759	Positive charged surface: 282.498	Negative charged surface: 219.261	Volume: 267.625
Hydrophobic surface: 340.265	Hydrophilic surface: 161.494

Pharmacophoric Properties
Hydrogen bond donors: 2	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.