MMsINC Database Search


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

MMsINC code: MMs01934591

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C1Nc2c(C=C1CNC)cc(cc2)C

InChI:

InChI=1/C12H14N2O/c1-8-3-4-11-9(5-8)6-10(7-13-2)12(15)14-11/h3-6,13H,7H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0387 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.46564	SlogP: 1.54992	Reactive groups: 0

Topological Properties
Globularity: 0.0330752	Sterimol/B1: 2.33823	Sterimol/B2: 2.77158	Sterimol/B3: 2.87587
Sterimol/B4: 5.89092	Sterimol/L: 13.7661

Surface and Volume Properties
Accessible surface: 426.548	Positive charged surface: 298.441	Negative charged surface: 128.107	Volume: 205
Hydrophobic surface: 333.527	Hydrophilic surface: 93.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01934592
IBS-ZINC05248735