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MMsINC code: MMs03916330

Type: Ionized
Formula: C₁₀H₁₁N₅O₅P-

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)/p-1/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3621 kcal/mol

Physical Properties
Molecular Weight: 312.202 g/mol	logS: -1.92265	SlogP: -1.3949	Reactive groups: 0

Topological Properties
Globularity: 0.0628487	Sterimol/B1: 2.51583	Sterimol/B2: 3.044	Sterimol/B3: 3.82883
Sterimol/B4: 5.74132	Sterimol/L: 15.7

Surface and Volume Properties
Accessible surface: 475.452	Positive charged surface: 302.099	Negative charged surface: 173.352	Volume: 237.75
Hydrophobic surface: 184.627	Hydrophilic surface: 290.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

Parent related molecule:

MMs03916329
SIAL-ZINC04517256