MMsINC Database Search


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

MMsINC code: MMs02360685

Type: Neutral
Formula: C₁₅H₁₇N₅O

SMILES:

O=C1NC(=Nc2n(cnc12)CCCCc1ccccc1)N

InChI:

InChI=1/C15H17N5O/c16-15-18-13-12(14(21)19-15)17-10-20(13)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H3,16,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.147 kcal/mol

Physical Properties
Molecular Weight: 283.335 g/mol	logS: -3.64743	SlogP: 1.86197	Reactive groups: 0

Topological Properties
Globularity: 0.0295914	Sterimol/B1: 2.82578	Sterimol/B2: 3.467	Sterimol/B3: 4.17515
Sterimol/B4: 5.69783	Sterimol/L: 17.0648

Surface and Volume Properties
Accessible surface: 543.709	Positive charged surface: 361.584	Negative charged surface: 182.126	Volume: 274.625
Hydrophobic surface: 361.111	Hydrophilic surface: 182.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.