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NCID-ZINC05743119

MMsINC code: MMs02493889

Type: Neutral
Formula: C₁₀H₁₄N₅O₇PS

SMILES:

S=C1NC(=Nc2n(cnc12)C1OC(COP(O)(O)=O)C(O)C1O)N

InChI:

InChI=1/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5+,6-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.60668 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.29 g/mol	logS: -1.70652	SlogP: -3.1382	Reactive groups: 0

Topological Properties
Globularity: 0.0701092	Sterimol/B1: 3.38852	Sterimol/B2: 4.08834	Sterimol/B3: 4.25399
Sterimol/B4: 6.48485	Sterimol/L: 15.7136

Surface and Volume Properties
Accessible surface: 562.462	Positive charged surface: 338.592	Negative charged surface: 223.87	Volume: 284.5
Hydrophobic surface: 120.131	Hydrophilic surface: 442.331

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02493890
NCID-ZINC05743119