MMsINC Database Search


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

MMsINC code: MMs02309199

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(Nc1cc2c([nH]cc2)cc1)C

InChI:

InChI=1/C10H10N2O/c1-7(13)12-9-2-3-10-8(6-9)4-5-11-10/h2-6,11H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2345 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.88423	SlogP: 2.1263	Reactive groups: 0

Topological Properties
Globularity: 0.0171067	Sterimol/B1: 2.55207	Sterimol/B2: 2.57637	Sterimol/B3: 3.69851
Sterimol/B4: 4.72842	Sterimol/L: 12.3099

Surface and Volume Properties
Accessible surface: 375.3	Positive charged surface: 218.099	Negative charged surface: 151.916	Volume: 171.625
Hydrophobic surface: 270.543	Hydrophilic surface: 104.757

Pharmacophoric Properties
Hydrogen bond donors: 2	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.