MMsINC Database Search


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

MMsINC code: MMs02192324

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

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

InChI:

InChI=1/C14H11N3O2/c18-14(13-6-3-7-19-13)17-16-9-10-8-15-12-5-2-1-4-11(10)12/h1-9,15H,(H,17,18)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0222 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -3.57962	SlogP: 2.5248	Reactive groups: 0

Topological Properties
Globularity: 1.0733e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09974	Sterimol/B3: 2.52209
Sterimol/B4: 7.13673	Sterimol/L: 16.1166

Surface and Volume Properties
Accessible surface: 485.29	Positive charged surface: 253.993	Negative charged surface: 225.453	Volume: 237.125
Hydrophobic surface: 349.471	Hydrophilic surface: 135.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.