MMsINC Database Search


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

MMsINC code: MMs00117113

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C1NC(=Nc2c1cccc2)C(C)(C)C

InChI:

InChI=1/C12H14N2O/c1-12(2,3)11-13-9-7-5-4-6-8(9)10(15)14-11/h4-7H,1-3H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.079 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.80412	SlogP: 2.5061	Reactive groups: 0

Topological Properties
Globularity: 0.0890121	Sterimol/B1: 2.38179	Sterimol/B2: 3.62366	Sterimol/B3: 3.62465
Sterimol/B4: 6.4935	Sterimol/L: 12.1415

Surface and Volume Properties
Accessible surface: 415.397	Positive charged surface: 253.984	Negative charged surface: 161.413	Volume: 206.375
Hydrophobic surface: 299.811	Hydrophilic surface: 115.586

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.