MMsINC Database Search


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

MMsINC code: MMs02438932

Type: Neutral
Formula: C₁₁H₁₄N₅O₅P

SMILES:

P1(OC2C(CC(n3c4ncnc(N)c4nc3)C2O)CO1)(O)=O

InChI:

InChI=1/C11H14N5O5P/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5-2-20-22(18,19)21-9(5)8(6)17/h3-6,8-9,17H,1-2H2,(H,18,19)(H2,12,13,14)/t5-,6+,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.684 kcal/mol

Physical Properties
Molecular Weight: 327.237 g/mol	logS: -1.70155	SlogP: -1.1285	Reactive groups: 0

Topological Properties
Globularity: 0.0958179	Sterimol/B1: 2.41207	Sterimol/B2: 2.46738	Sterimol/B3: 4.65811
Sterimol/B4: 5.78408	Sterimol/L: 15.2284

Surface and Volume Properties
Accessible surface: 497.793	Positive charged surface: 348.918	Negative charged surface: 148.875	Volume: 257.875
Hydrophobic surface: 181.716	Hydrophilic surface: 316.077

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02438933
NCID-ZINC05085594