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MMsINC code: MMs03089752

Type: Ionized
Formula: C₉H₁₃N₂O₇P-2

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)/p-2/t6-,7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8516 kcal/mol

Physical Properties
Molecular Weight: 292.184 g/mol	logS: 0.76213	SlogP: -3.9342	Reactive groups: 0

Topological Properties
Globularity: 0.100699	Sterimol/B1: 2.56408	Sterimol/B2: 3.69672	Sterimol/B3: 4.71131
Sterimol/B4: 5.06698	Sterimol/L: 12.8986

Surface and Volume Properties
Accessible surface: 458.035	Positive charged surface: 240.436	Negative charged surface: 217.599	Volume: 228.75
Hydrophobic surface: 181.96	Hydrophilic surface: 276.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 3	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: 0

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Parent related molecule:

MMs03089751
PUBCHEM-ZINC04096143