MMsINC Database Search


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

MMsINC code: MMs02390886

Type: Neutral
Formula: C₁₃H₁₉N₅O

SMILES:

OC1CCCCC1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C13H19N5O/c1-17(2)12-11-13(15-7-14-12)18(8-16-11)9-5-3-4-6-10(9)19/h7-10,19H,3-6H2,1-2H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8911 kcal/mol

Physical Properties
Molecular Weight: 261.329 g/mol	logS: -2.358	SlogP: 1.4638	Reactive groups: 0

Topological Properties
Globularity: 0.0944891	Sterimol/B1: 3.24491	Sterimol/B2: 4.1169	Sterimol/B3: 4.24339
Sterimol/B4: 4.25485	Sterimol/L: 14.9856

Surface and Volume Properties
Accessible surface: 480.714	Positive charged surface: 414.391	Negative charged surface: 66.323	Volume: 255
Hydrophobic surface: 368.722	Hydrophilic surface: 111.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.