MMsINC Database Search


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

MMsINC code: MMs00005838

Type: Neutral
Formula: C₁₀H₇NO

SMILES:

O=Cc1c2c(ncc1)cccc2

InChI:

InChI=1/C10H7NO/c12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.478 kcal/mol

Physical Properties
Molecular Weight: 157.172 g/mol	logS: -1.97953	SlogP: 2.0473	Reactive groups: 1

Topological Properties
Globularity: 1.78585e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0987	Sterimol/B3: 3.05182
Sterimol/B4: 5.41216	Sterimol/L: 10.2763

Surface and Volume Properties
Accessible surface: 330.624	Positive charged surface: 189.203	Negative charged surface: 135.885	Volume: 154.25
Hydrophobic surface: 250.409	Hydrophilic surface: 80.215

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: no related molecules available.