MMsINC Database Search


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

MMsINC code: MMs02217022

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(N(Nc1ccccc1)C)C

InChI:

InChI=1/C9H12N2O/c1-8(12)11(2)10-9-6-4-3-5-7-9/h3-7,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.488 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.18563	SlogP: 1.4918	Reactive groups: 0

Topological Properties
Globularity: 0.194592	Sterimol/B1: 2.13163	Sterimol/B2: 2.40876	Sterimol/B3: 4.08045
Sterimol/B4: 5.43448	Sterimol/L: 10.9535

Surface and Volume Properties
Accessible surface: 370.817	Positive charged surface: 238.305	Negative charged surface: 132.511	Volume: 171.875
Hydrophobic surface: 317.126	Hydrophilic surface: 53.691

Pharmacophoric Properties
Hydrogen bond donors: 1	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.