MMsINC Database Search


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

MMsINC code: MMs00043514

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

OC(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C9H10N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-6,12H,1H3,(H,10,11)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.46 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -1.73463	SlogP: 1.7117	Reactive groups: 0

Topological Properties
Globularity: 0.0623899	Sterimol/B1: 2.47111	Sterimol/B2: 3.4926	Sterimol/B3: 4.13997
Sterimol/B4: 4.36732	Sterimol/L: 11.6985

Surface and Volume Properties
Accessible surface: 362.347	Positive charged surface: 229.507	Negative charged surface: 132.84	Volume: 159.25
Hydrophobic surface: 247.922	Hydrophilic surface: 114.425

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.