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PUBCHEM-ZINC03870169

MMsINC code: MMs03079316

Type: Ionized
Formula: C₁₀H₁₅N₅O₇P-

SMILES:

P1(OC(C(O)C2NC3C(N=C(NC3=O)N)N=C2)C(O)CO1)(=O)[O-]

InChI:

InChI=1/C10H16N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h1,3-8,13,16-17H,2H2,(H,19,20)(H3,11,14,15,18)/p-1/t3-,4-,5+,6+,7+,8-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0408 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 348.232 g/mol	logS: -0.01057	SlogP: -5.2964	Reactive groups: 0

Topological Properties
Globularity: 0.11684	Sterimol/B1: 3.31315	Sterimol/B2: 4.53073	Sterimol/B3: 4.68973
Sterimol/B4: 5.46129	Sterimol/L: 14.2713

Surface and Volume Properties
Accessible surface: 489.686	Positive charged surface: 310.657	Negative charged surface: 179.029	Volume: 263.375
Hydrophobic surface: 150.092	Hydrophilic surface: 339.594

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 2	Basic groups: 0
Chiral centers: 6

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:

MMs03079313
PUBCHEM-ZINC03870169