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MMsINC code: MMs03521662

Type: Ionized
Formula: C₉H₁₁N₄O₆P-2

SMILES:

P(OCc1cnc(C)c(O)c1\C=N\NC(=O)N)(=O)([O-])[O-]

InChI:

InChI=1/C9H13N4O6P/c1-5-8(14)7(3-12-13-9(10)15)6(2-11-5)4-19-20(16,17)18/h2-3,14H,4H2,1H3,(H3,10,13,15)(H2,16,17,18)/p-2/b12-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.81715 kcal/mol

Physical Properties
Molecular Weight: 302.183 g/mol	logS: -0.1124	SlogP: -2.36068	Reactive groups: 0

Topological Properties
Globularity: 0.0240868	Sterimol/B1: 2.32101	Sterimol/B2: 3.0156	Sterimol/B3: 3.1645
Sterimol/B4: 9.26078	Sterimol/L: 14.9393

Surface and Volume Properties
Accessible surface: 495.937	Positive charged surface: 265.048	Negative charged surface: 230.888	Volume: 234.125
Hydrophobic surface: 173.648	Hydrophilic surface: 322.289

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 3	Basic groups: 0
Chiral centers: 0

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:

MMs03521661
PUBCHEM-ZINC06068768