MMsINC Database Search


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

MMsINC code: MMs03704639

Type: Neutral
Formula: C₁₀H₁₁N₅O₄

SMILES:

O1C(C=O)C(O)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5098 kcal/mol

Physical Properties
Molecular Weight: 265.229 g/mol	logS: -1.19777	SlogP: -1.6779	Reactive groups: 1

Topological Properties
Globularity: 0.067492	Sterimol/B1: 2.49104	Sterimol/B2: 2.99516	Sterimol/B3: 3.59074
Sterimol/B4: 5.52613	Sterimol/L: 12.9147

Surface and Volume Properties
Accessible surface: 434.329	Positive charged surface: 311.058	Negative charged surface: 123.27	Volume: 218
Hydrophobic surface: 126.206	Hydrophilic surface: 308.123

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

MMs03704640
PUBCHEM-ZINC06393823