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MMsINC code: MMs02380982

Type: Ionized
Formula: C₁₁H₁₇N₃O₆P-

SMILES:

P(OCC1OC(N2C=CC(=NC2=O)N)CC1)(OCC)(=O)[O-]

InChI:

InChI=1/C11H18N3O6P/c1-2-18-21(16,17)19-7-8-3-4-10(20-8)14-6-5-9(12)13-11(14)15/h5-6,8,10H,2-4,7H2,1H3,(H,16,17)(H2,12,13,15)/p-1/t8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.6231 kcal/mol

Physical Properties
Molecular Weight: 318.246 g/mol	logS: -1.41252	SlogP: -0.7507	Reactive groups: 0

Topological Properties
Globularity: 0.0636763	Sterimol/B1: 2.19166	Sterimol/B2: 3.42851	Sterimol/B3: 3.92228
Sterimol/B4: 6.58998	Sterimol/L: 17.4918

Surface and Volume Properties
Accessible surface: 544.57	Positive charged surface: 343.466	Negative charged surface: 201.104	Volume: 267.75
Hydrophobic surface: 304.815	Hydrophilic surface: 239.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02380981
NCID-ZINC03777555