MMsINC Database Search


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

MMsINC code: MMs03454285

Type: Neutral
Formula: C₁₃H₁₇N₅O₂

SMILES:

OCC1CC(n2c3ncnc(N)c3nc2)C=CC1CO

InChI:

InChI=1/C13H17N5O2/c14-12-11-13(16-6-15-12)18(7-17-11)10-2-1-8(4-19)9(3-10)5-20/h1-2,6-10,19-20H,3-5H2,(H2,14,15,16)/t8-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6452 kcal/mol

Physical Properties
Molecular Weight: 275.312 g/mol	logS: -1.68225	SlogP: 0.222	Reactive groups: 0

Topological Properties
Globularity: 0.119632	Sterimol/B1: 2.68804	Sterimol/B2: 3.0297	Sterimol/B3: 4.18111
Sterimol/B4: 5.94259	Sterimol/L: 13.6613

Surface and Volume Properties
Accessible surface: 486.817	Positive charged surface: 381.479	Negative charged surface: 105.337	Volume: 253.5
Hydrophobic surface: 212.319	Hydrophilic surface: 274.498

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.