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FDA-ZINC03830180

MMsINC code: MMs01725959

Type: Ionized
Formula: C₁₀H₁₁N₅O₇P-3

SMILES:

P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(=O)([O-])[O-]

InChI:

InChI=1/C10H13N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,18,19,20)/q-1/p-2/t4-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0239 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 344.2 g/mol	logS: -0.96482	SlogP: -3.6635	Reactive groups: 0

Topological Properties
Globularity: 0.104308	Sterimol/B1: 2.81614	Sterimol/B2: 3.15912	Sterimol/B3: 5.33049
Sterimol/B4: 5.45663	Sterimol/L: 15.7596

Surface and Volume Properties
Accessible surface: 509.868	Positive charged surface: 274.33	Negative charged surface: 235.537	Volume: 255.75
Hydrophobic surface: 148.758	Hydrophilic surface: 361.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 4	Basic groups: 0
Chiral centers: 4

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

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Parent related molecule:

MMs01725958
FDA-ZINC03830180