MMsINC Database Search


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

MMsINC code: MMs00071789

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

O=C1NC(=Nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C14H10N2O/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7698 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -3.95935	SlogP: 2.5083	Reactive groups: 0

Topological Properties
Globularity: 1.97492e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10032	Sterimol/B3: 3.65477
Sterimol/B4: 5.26531	Sterimol/L: 14.1828

Surface and Volume Properties
Accessible surface: 425.596	Positive charged surface: 221.908	Negative charged surface: 203.688	Volume: 214.375
Hydrophobic surface: 353.721	Hydrophilic surface: 71.875

Pharmacophoric Properties
Hydrogen bond donors: 1	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.