MMsINC Database Search


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

MMsINC code: MMs02586572

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C1NC(=NC2=C1CCC2)NCCc1ccccc1

InChI:

InChI=1/C15H17N3O/c19-14-12-7-4-8-13(12)17-15(18-14)16-10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.40307 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -2.76003	SlogP: 1.74247	Reactive groups: 0

Topological Properties
Globularity: 0.0590604	Sterimol/B1: 2.6492	Sterimol/B2: 3.6116	Sterimol/B3: 3.67005
Sterimol/B4: 5.82063	Sterimol/L: 15.2609

Surface and Volume Properties
Accessible surface: 515.488	Positive charged surface: 345.381	Negative charged surface: 170.108	Volume: 252.625
Hydrophobic surface: 403.694	Hydrophilic surface: 111.794

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.