MMsINC Database Search


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

MMsINC code: MMs03916327

Type: Neutral
Formula: C₁₀H₁₂N₅O₅P

SMILES:

P1(OC2CC(OC2CO1)n1c2ncnc(N)c2nc1)(O)=O

InChI:

InChI=1/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7019 kcal/mol

Physical Properties
Molecular Weight: 313.21 g/mol	logS: -1.85113	SlogP: -0.7629	Reactive groups: 0

Topological Properties
Globularity: 0.0743876	Sterimol/B1: 2.4783	Sterimol/B2: 3.58795	Sterimol/B3: 3.89279
Sterimol/B4: 5.53007	Sterimol/L: 15.4469

Surface and Volume Properties
Accessible surface: 479.341	Positive charged surface: 329.755	Negative charged surface: 149.585	Volume: 242
Hydrophobic surface: 183.306	Hydrophilic surface: 296.035

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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

MMs03916328
SIAL-ZINC04517255