MMsINC Database Search


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

MMsINC code: MMs03779627

Type: Neutral
Formula: C₁₀H₁₅N₅O₅

SMILES:

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

InChI:

InChI=1/C10H15N5O5/c1-6-3-15(10(19)13-9(6)18)8(5-17)20-7(4-16)2-12-14-11/h3,7-8,16-17H,2,4-5H2,1H3,(H,13,18,19)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.794 kcal/mol

Physical Properties
Molecular Weight: 285.26 g/mol	logS: -0.10842	SlogP: -0.5518	Reactive groups: 1

Topological Properties
Globularity: 0.312058	Sterimol/B1: 4.13995	Sterimol/B2: 4.32573	Sterimol/B3: 4.5432
Sterimol/B4: 5.82802	Sterimol/L: 12.403

Surface and Volume Properties
Accessible surface: 473.573	Positive charged surface: 303.413	Negative charged surface: 170.159	Volume: 241
Hydrophobic surface: 206.772	Hydrophilic surface: 266.801

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.