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MMsINC code: MMs03918726

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8877 kcal/mol

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

Topological Properties
Globularity: 0.039738	Sterimol/B1: 3.38056	Sterimol/B2: 3.56353	Sterimol/B3: 3.74864
Sterimol/B4: 4.58174	Sterimol/L: 17.8959

Surface and Volume Properties
Accessible surface: 511.936	Positive charged surface: 305.229	Negative charged surface: 206.706	Volume: 271.5
Hydrophobic surface: 263.174	Hydrophilic surface: 248.762

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

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Parent related molecule:

MMs03918725
SIAL-ZINC04533490