MMsINC Database Search


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

MMsINC code: MMs02672983

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)C)NCc1cccnc1

InChI:

InChI=1/C14H15N3O/c1-11-4-2-6-13(8-11)17-14(18)16-10-12-5-3-7-15-9-12/h2-9H,10H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1255 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.41187	SlogP: 2.97812	Reactive groups: 0

Topological Properties
Globularity: 0.0398163	Sterimol/B1: 2.194	Sterimol/B2: 3.39435	Sterimol/B3: 3.42438
Sterimol/B4: 6.41979	Sterimol/L: 16.2526

Surface and Volume Properties
Accessible surface: 491.968	Positive charged surface: 334.627	Negative charged surface: 157.341	Volume: 240.875
Hydrophobic surface: 405.745	Hydrophilic surface: 86.223

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: no related molecules available.