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MMsINC code: MMs03914351

Type: Ionized
Formula: C₁₂H₁₂N₅O₆P-2

SMILES:

P(OCC1OC(n2c3N=Cn4c(ncc4)-c3nc2)CC1O)(=O)([O-])[O-]

InChI:

InChI=1/C12H14N5O6P/c18-7-3-9(23-8(7)4-22-24(19,20)21)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18H,3-4H2,(H2,19,20,21)/p-2/t7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.112 kcal/mol

Physical Properties
Molecular Weight: 353.231 g/mol	logS: -1.8033	SlogP: -2.2129	Reactive groups: 0

Topological Properties
Globularity: 0.0602556	Sterimol/B1: 2.87887	Sterimol/B2: 2.98309	Sterimol/B3: 4.36168
Sterimol/B4: 5.3467	Sterimol/L: 17.2691

Surface and Volume Properties
Accessible surface: 544.61	Positive charged surface: 307.991	Negative charged surface: 236.619	Volume: 275.25
Hydrophobic surface: 242.065	Hydrophilic surface: 302.545

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03914350
SIAL-ZINC02516287