MMsINC Database Search


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

MMsINC code: MMs01245688

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1N(CC)C(=O)N(Cc2ccccc2)C(N)=C1

InChI:

InChI=1/C13H15N3O2/c1-2-15-12(17)8-11(14)16(13(15)18)9-10-6-4-3-5-7-10/h3-8H,2,9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.45917 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.3423	SlogP: 1.5372	Reactive groups: 0

Topological Properties
Globularity: 0.113933	Sterimol/B1: 3.31752	Sterimol/B2: 3.59894	Sterimol/B3: 3.80905
Sterimol/B4: 6.05088	Sterimol/L: 12.9485

Surface and Volume Properties
Accessible surface: 449.25	Positive charged surface: 281.956	Negative charged surface: 167.294	Volume: 235.625
Hydrophobic surface: 317.203	Hydrophilic surface: 132.047

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.