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MMsINC code: MMs02863871

Type: Ionized
Formula: C₈H₁₁N₃O₅P-

SMILES:

P(OCc1cnc(C)c(O)c1C(=[NH2+])N)(=O)([O-])[O-]

InChI:

InChI=1/C8H12N3O5P/c1-4-7(12)6(8(9)10)5(2-11-4)3-16-17(13,14)15/h2,12H,3H2,1H3,(H3,9,10)(H2,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-64.2105 kcal/mol

Physical Properties
Molecular Weight: 260.166 g/mol	logS: -0.20831	SlogP: -3.89848	Reactive groups: 0

Topological Properties
Globularity: 0.134628	Sterimol/B1: 3.17071	Sterimol/B2: 3.65289	Sterimol/B3: 3.91681
Sterimol/B4: 5.62245	Sterimol/L: 12.0792

Surface and Volume Properties
Accessible surface: 417.023	Positive charged surface: 247.088	Negative charged surface: 169.936	Volume: 205
Hydrophobic surface: 161.708	Hydrophilic surface: 255.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 2
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:

MMs02863870
PUBCHEM-ZINC02042977