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MMsINC code: MMs02388944

Type: Neutral
Formula: C₉H₁₂N₃O₇P

SMILES:

P1(OC2C(O1)C(OC2CO)N1C=CC(=NC1=O)N)(O)=O

InChI:

InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6647 kcal/mol

Physical Properties
Molecular Weight: 305.183 g/mol	logS: -0.55655	SlogP: -2.1757	Reactive groups: 0

Topological Properties
Globularity: 0.162632	Sterimol/B1: 2.58901	Sterimol/B2: 3.03807	Sterimol/B3: 4.92611
Sterimol/B4: 6.73958	Sterimol/L: 12.8765

Surface and Volume Properties
Accessible surface: 452.855	Positive charged surface: 266.484	Negative charged surface: 186.371	Volume: 227.25
Hydrophobic surface: 133.677	Hydrophilic surface: 319.178

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02388945
NCID-ZINC04521348