MMsINC Database Search


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

MMsINC code: MMs01997938

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=C1c2c(N(CNc3cccnc3)C1=O)cccc2

InChI:

InChI=1/C14H11N3O2/c18-13-11-5-1-2-6-12(11)17(14(13)19)9-16-10-4-3-7-15-8-10/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2561 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -1.97289	SlogP: 1.6805	Reactive groups: 0

Topological Properties
Globularity: 0.0926033	Sterimol/B1: 2.60478	Sterimol/B2: 3.50839	Sterimol/B3: 4.31441
Sterimol/B4: 5.42389	Sterimol/L: 14.1954

Surface and Volume Properties
Accessible surface: 452.322	Positive charged surface: 270.871	Negative charged surface: 181.451	Volume: 234.25
Hydrophobic surface: 328.756	Hydrophilic surface: 123.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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.