MMsINC Database Search


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

MMsINC code: MMs03454239

Type: Neutral
Formula: C₁₁H₁₂N₈O₂

SMILES:

OC1C(O)C(n2c3ncnc(N)c3nc2)C=C1CN=[N+]=[N-]

InChI:

InChI=1/C11H12N8O2/c12-10-7-11(15-3-14-10)19(4-16-7)6-1-5(2-17-18-13)8(20)9(6)21/h1,3-4,6,8-9,20-21H,2H2,(H2,12,14,15)/t6-,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.705 kcal/mol

Physical Properties
Molecular Weight: 288.271 g/mol	logS: -1.82338	SlogP: 0.0172	Reactive groups: 1

Topological Properties
Globularity: 0.101874	Sterimol/B1: 2.2264	Sterimol/B2: 2.92483	Sterimol/B3: 5.06426
Sterimol/B4: 5.20705	Sterimol/L: 16.2804

Surface and Volume Properties
Accessible surface: 491.735	Positive charged surface: 325.797	Negative charged surface: 165.938	Volume: 242.875
Hydrophobic surface: 151.483	Hydrophilic surface: 340.252

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.