MMsINC Database Search


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

MMsINC code: MMs00573815

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O1Cc2c(nc3c(cccc3)c2N)C1C

InChI:

InChI=1/C12H12N2O/c1-7-12-9(6-15-7)11(13)8-4-2-3-5-10(8)14-12/h2-5,7H,6H2,1H3,(H2,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6692 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.41303	SlogP: 2.7701	Reactive groups: 0

Topological Properties
Globularity: 0.0506142	Sterimol/B1: 2.27491	Sterimol/B2: 3.10077	Sterimol/B3: 3.5908
Sterimol/B4: 5.93757	Sterimol/L: 12.0248

Surface and Volume Properties
Accessible surface: 389.486	Positive charged surface: 253.264	Negative charged surface: 131.395	Volume: 196.125
Hydrophobic surface: 272.033	Hydrophilic surface: 117.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.