MMsINC Database Search


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

MMsINC code: MMs00124604

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O=C(Nc1ncccc1)\C=C(/O)\c1ccccc1

InChI:

InChI=1/C14H12N2O2/c17-12(11-6-2-1-3-7-11)10-14(18)16-13-8-4-5-9-15-13/h1-10,17H,(H,15,16,18)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.987 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.58789	SlogP: 2.6192	Reactive groups: 0

Topological Properties
Globularity: 0.00170424	Sterimol/B1: 2.1184	Sterimol/B2: 2.49353	Sterimol/B3: 3.48591
Sterimol/B4: 4.40458	Sterimol/L: 16.3127

Surface and Volume Properties
Accessible surface: 474.542	Positive charged surface: 282.497	Negative charged surface: 192.045	Volume: 231.875
Hydrophobic surface: 385.913	Hydrophilic surface: 88.629

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

MMs00124606 ASINEX-ZINC00363815	MMs00124608 ASINEX-ZINC00363815	MMs00124605 ASINEX-ZINC00363815
MMs00124607 ASINEX-ZINC00363815