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MMsINC code: MMs03918757

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.9689 kcal/mol

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

Topological Properties
Globularity: 0.101264	Sterimol/B1: 2.96266	Sterimol/B2: 4.03976	Sterimol/B3: 5.09916
Sterimol/B4: 5.1242	Sterimol/L: 15.42

Surface and Volume Properties
Accessible surface: 531.144	Positive charged surface: 317.519	Negative charged surface: 213.625	Volume: 261.625
Hydrophobic surface: 143.645	Hydrophilic surface: 387.499

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

MMs03918758
SIAL-ZINC04533550