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MMsINC code: MMs03521661

Type: Neutral
Formula: C₉H₁₃N₄O₆P

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)/b12-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.0795 kcal/mol

Physical Properties
Molecular Weight: 304.199 g/mol	logS: 0.03064	SlogP: -1.09668	Reactive groups: 0

Topological Properties
Globularity: 0.0316556	Sterimol/B1: 2.30286	Sterimol/B2: 3.15452	Sterimol/B3: 3.27873
Sterimol/B4: 9.53554	Sterimol/L: 15.2089

Surface and Volume Properties
Accessible surface: 512.719	Positive charged surface: 327.527	Negative charged surface: 185.192	Volume: 239.25
Hydrophobic surface: 171.017	Hydrophilic surface: 341.702

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03521662
PUBCHEM-ZINC06068768