MMsINC Database Search


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

MMsINC code: MMs02828241

Type: Neutral
Formula: C₁₄H₂₁N₅O

SMILES:

O(CCC)c1nc(N)c2ncn(c2n1)C1CCCCC1

InChI:

InChI=1/C14H21N5O/c1-2-8-20-14-17-12(15)11-13(18-14)19(9-16-11)10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2043 kcal/mol

Physical Properties
Molecular Weight: 275.356 g/mol	logS: -4.05033	SlogP: 2.798	Reactive groups: 0

Topological Properties
Globularity: 0.0537387	Sterimol/B1: 2.41187	Sterimol/B2: 3.62414	Sterimol/B3: 3.62445
Sterimol/B4: 7.30324	Sterimol/L: 16.0358

Surface and Volume Properties
Accessible surface: 538.326	Positive charged surface: 426.17	Negative charged surface: 112.157	Volume: 276.875
Hydrophobic surface: 377.576	Hydrophilic surface: 160.75

Pharmacophoric Properties
Hydrogen bond donors: 1	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.