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MMsINC code: MMs03089751

Type: Neutral
Formula: C₉H₁₅N₂O₇P

SMILES:

P(OCC1OC(N2C=CC=NC2)C(O)C1O)(O)(O)=O

InChI:

InChI=1/C9H15N2O7P/c12-7-6(4-17-19(14,15)16)18-9(8(7)13)11-3-1-2-10-5-11/h1-3,6-9,12-13H,4-5H2,(H2,14,15,16)/t6-,7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.62436 kcal/mol

Physical Properties
Molecular Weight: 294.2 g/mol	logS: 0.90517	SlogP: -2.6702	Reactive groups: 0

Topological Properties
Globularity: 0.118262	Sterimol/B1: 2.20493	Sterimol/B2: 3.50681	Sterimol/B3: 4.74177
Sterimol/B4: 6.06084	Sterimol/L: 13.9928

Surface and Volume Properties
Accessible surface: 491.556	Positive charged surface: 318.61	Negative charged surface: 172.946	Volume: 233.25
Hydrophobic surface: 194.149	Hydrophilic surface: 297.407

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

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

MMs03089752
PUBCHEM-ZINC04096143