MMsINC Database Search


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

MMsINC code: MMs02257849

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

o1c2c3c4c(CCc4ccc3)cc2nc1C

InChI:

InChI=1/C14H11NO/c1-8-15-12-7-10-6-5-9-3-2-4-11(13(9)10)14(12)16-8/h2-4,7H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9102 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -4.73086	SlogP: 3.38796	Reactive groups: 0

Topological Properties
Globularity: 0.0207308	Sterimol/B1: 2.38133	Sterimol/B2: 2.51208	Sterimol/B3: 4.4703
Sterimol/B4: 5.20205	Sterimol/L: 12.2779

Surface and Volume Properties
Accessible surface: 416.142	Positive charged surface: 252.146	Negative charged surface: 152.924	Volume: 203.875
Hydrophobic surface: 368.339	Hydrophilic surface: 47.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.