MMsINC Database Search


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

MMsINC code: MMs00491025

Type: Neutral
Formula: C₉H₁₂N₆O

SMILES:

O1CCN(CC1)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C9H12N6O/c10-7-6-8(12-5-11-7)14-9(13-6)15-1-3-16-4-2-15/h5H,1-4H2,(H3,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.358 kcal/mol

Physical Properties
Molecular Weight: 220.236 g/mol	logS: -2.32471	SlogP: -0.2283	Reactive groups: 0

Topological Properties
Globularity: 0.0413612	Sterimol/B1: 2.44763	Sterimol/B2: 2.77745	Sterimol/B3: 3.16724
Sterimol/B4: 5.39254	Sterimol/L: 12.4168

Surface and Volume Properties
Accessible surface: 417.68	Positive charged surface: 355.275	Negative charged surface: 62.4051	Volume: 195.625
Hydrophobic surface: 207.204	Hydrophilic surface: 210.476

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.