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MMsINC code: MMs03914366

Type: Neutral
Formula: C₁₀H₁₁N₄O₈P

SMILES:

P(OCC(OC(n1c2N=CNC(=O)c2nc1)C=O)C=O)(O)(O)=O

InChI:

InChI=1/C10H11N4O8P/c15-1-6(3-21-23(18,19)20)22-7(2-16)14-5-13-8-9(14)11-4-12-10(8)17/h1-2,4-7H,3H2,(H,11,12,17)(H2,18,19,20)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.4813 kcal/mol

Physical Properties
Molecular Weight: 346.192 g/mol	logS: -0.72365	SlogP: -2.2975	Reactive groups: 1

Topological Properties
Globularity: 0.0941982	Sterimol/B1: 3.06568	Sterimol/B2: 3.65182	Sterimol/B3: 4.79916
Sterimol/B4: 5.19237	Sterimol/L: 15.5365

Surface and Volume Properties
Accessible surface: 531.462	Positive charged surface: 327.088	Negative charged surface: 204.375	Volume: 260.625
Hydrophobic surface: 156.737	Hydrophilic surface: 374.725

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

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Ions/Tautomers related molecules

MMs03914367
SIAL-ZINC02522696