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MMsINC code: MMs03914367

Type: Ionized
Formula: C₁₀H₉N₄O₈P-2

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)/p-2/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3923 kcal/mol

Physical Properties
Molecular Weight: 344.176 g/mol	logS: -0.86669	SlogP: -3.5615	Reactive groups: 1

Topological Properties
Globularity: 0.0895767	Sterimol/B1: 2.41929	Sterimol/B2: 3.31632	Sterimol/B3: 5.0408
Sterimol/B4: 5.29136	Sterimol/L: 15.5612

Surface and Volume Properties
Accessible surface: 509.049	Positive charged surface: 262.928	Negative charged surface: 246.12	Volume: 254.625
Hydrophobic surface: 145.045	Hydrophilic surface: 364.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 3	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: 0

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Parent related molecule:

MMs03914366
SIAL-ZINC02522696