MMsINC Database Search


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

MMsINC code: MMs03232471

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(Nc1ccncc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1752 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -0.73973	SlogP: 1.6761	Reactive groups: 0

Topological Properties
Globularity: 0.0877145	Sterimol/B1: 2.49347	Sterimol/B2: 3.05577	Sterimol/B3: 3.98658
Sterimol/B4: 4.46243	Sterimol/L: 11.8417

Surface and Volume Properties
Accessible surface: 374.332	Positive charged surface: 270.898	Negative charged surface: 103.433	Volume: 167.75
Hydrophobic surface: 284.801	Hydrophilic surface: 89.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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.