MMsINC Database Search


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

MMsINC code: MMs03524883

Type: Neutral
Formula: C₈H₁₁N₅O₃

SMILES:

O=C1NC(=O)N(C=C1C)CC(O)CN=[N+]=[N-]

InChI:

InChI=1/C8H11N5O3/c1-5-3-13(8(16)11-7(5)15)4-6(14)2-10-12-9/h3,6,14H,2,4H2,1H3,(H,11,15,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2668 kcal/mol

Physical Properties
Molecular Weight: 225.208 g/mol	logS: -0.28759	SlogP: 0.1132	Reactive groups: 1

Topological Properties
Globularity: 0.0708225	Sterimol/B1: 2.39998	Sterimol/B2: 2.71154	Sterimol/B3: 3.43238
Sterimol/B4: 5.64299	Sterimol/L: 13.7143

Surface and Volume Properties
Accessible surface: 417.312	Positive charged surface: 230.101	Negative charged surface: 187.211	Volume: 193
Hydrophobic surface: 187.275	Hydrophilic surface: 230.037

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.