MMsINC Database Search


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

ACROSORGANICS-ZINC03877523

MMsINC code: MMs00016273

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

n1ccccc1\C=C\c1ncccc1

InChI:

InChI=1/C12H10N2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12/h1-10H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1111 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -1.42172	SlogP: 2.647	Reactive groups: 0

Topological Properties
Globularity: 1.21584e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09874	Sterimol/B3: 2.96626
Sterimol/B4: 4.84303	Sterimol/L: 14.1618

Surface and Volume Properties
Accessible surface: 412.874	Positive charged surface: 257.802	Negative charged surface: 155.072	Volume: 191.125
Hydrophobic surface: 385.521	Hydrophilic surface: 27.353

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00016274
ACROSORGANICS-ZINC03877523