MMsINC Database Search


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

MMsINC code: MMs00078012

Type: Neutral
Formula: C₁₅H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(C)=C)N1CCCC1)C

InChI:

InChI=1/C15H21N5O2/c1-10(2)9-20-11-12(16-14(20)19-7-5-6-8-19)17(3)15(22)18(4)13(11)21/h1,5-9H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9164 kcal/mol

Physical Properties
Molecular Weight: 303.366 g/mol	logS: -2.28304	SlogP: 1.9676	Reactive groups: 0

Topological Properties
Globularity: 0.114408	Sterimol/B1: 2.12862	Sterimol/B2: 2.62054	Sterimol/B3: 4.26952
Sterimol/B4: 9.03515	Sterimol/L: 13.5964

Surface and Volume Properties
Accessible surface: 523.387	Positive charged surface: 408.714	Negative charged surface: 114.673	Volume: 292
Hydrophobic surface: 393.67	Hydrophilic surface: 129.717

Pharmacophoric Properties
Hydrogen bond donors: 0	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.