MMsINC Database Search


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

MMsINC code: MMs03317835

Type: Neutral
Formula: C₁₁H₁₄N₈O₂

SMILES:

OC1C(N=[N+]=[N-])C(CC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C11H14N8O2/c12-10-8-11(15-3-14-10)19(4-16-8)6-1-5(2-20)7(9(6)21)17-18-13/h3-7,9,20-21H,1-2H2,(H2,12,14,15)/t5-,6-,7+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7887 kcal/mol

Physical Properties
Molecular Weight: 290.287 g/mol	logS: -1.58607	SlogP: 0.0971	Reactive groups: 1

Topological Properties
Globularity: 0.203408	Sterimol/B1: 2.3399	Sterimol/B2: 3.75423	Sterimol/B3: 4.75462
Sterimol/B4: 7.12225	Sterimol/L: 13.0137

Surface and Volume Properties
Accessible surface: 473.73	Positive charged surface: 338.254	Negative charged surface: 135.476	Volume: 245.625
Hydrophobic surface: 174.95	Hydrophilic surface: 298.78

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.