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MMsINC code: MMs03454282

Type: Ionized
Formula: C₁₀H₁₂N₅O₅P-2

SMILES:

P(OCC1OCC(n2c3ncnc(N)c3nc2)C1)(=O)([O-])[O-]

InChI:

InChI=1/C10H14N5O5P/c11-9-8-10(13-4-12-9)15(5-14-8)6-1-7(19-2-6)3-20-21(16,17)18/h4-7H,1-3H2,(H2,11,12,13)(H2,16,17,18)/p-2/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4133 kcal/mol

Physical Properties
Molecular Weight: 313.21 g/mol	logS: -1.61942	SlogP: -2.3909	Reactive groups: 0

Topological Properties
Globularity: 0.0326769	Sterimol/B1: 2.54351	Sterimol/B2: 2.8623	Sterimol/B3: 3.33224
Sterimol/B4: 5.95055	Sterimol/L: 16.9086

Surface and Volume Properties
Accessible surface: 499.399	Positive charged surface: 313.148	Negative charged surface: 186.251	Volume: 244.875
Hydrophobic surface: 197.667	Hydrophilic surface: 301.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 3	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:

Parent related molecule:

MMs03454281
PUBCHEM-ZINC05941205