MMsINC Database Search


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

MMsINC code: MMs02817683

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

OC(Cn1c2c(nc1)cccc2)c1ccccc1

InChI:

InChI=1/C15H14N2O/c18-15(12-6-2-1-3-7-12)10-17-11-16-13-8-4-5-9-14(13)17/h1-9,11,15,18H,10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0321 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.26395	SlogP: 3.1318	Reactive groups: 0

Topological Properties
Globularity: 0.0286598	Sterimol/B1: 2.67978	Sterimol/B2: 3.15891	Sterimol/B3: 3.79846
Sterimol/B4: 5.17291	Sterimol/L: 14.7743

Surface and Volume Properties
Accessible surface: 464.271	Positive charged surface: 267.67	Negative charged surface: 196.6	Volume: 238.875
Hydrophobic surface: 409.538	Hydrophilic surface: 54.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.