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MMsINC code: MMs03471399

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.77068 kcal/mol

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

Topological Properties
Globularity: 0.0878181	Sterimol/B1: 2.74188	Sterimol/B2: 3.12763	Sterimol/B3: 4.1843
Sterimol/B4: 4.95862	Sterimol/L: 15.079

Surface and Volume Properties
Accessible surface: 437.125	Positive charged surface: 248.783	Negative charged surface: 188.342	Volume: 226.375
Hydrophobic surface: 211.084	Hydrophilic surface: 226.041

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:

MMs03471398
PUBCHEM-ZINC05975934