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SIAL-ZINC04513857

MMsINC code: MMs03916236

Type: Neutral
Formula: C₁₀H₁₄N₅O₇P

SMILES:

P(OC1C(O)C(OC1n1c2ncnc(N)c2nc1)CO)(O)(O)=O

InChI:

InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.7642 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.224 g/mol	logS: -0.75026	SlogP: -2.8377	Reactive groups: 0

Topological Properties
Globularity: 0.155688	Sterimol/B1: 2.44809	Sterimol/B2: 3.80826	Sterimol/B3: 5.66406
Sterimol/B4: 5.93665	Sterimol/L: 13.824

Surface and Volume Properties
Accessible surface: 506.639	Positive charged surface: 349.909	Negative charged surface: 156.729	Volume: 263.25
Hydrophobic surface: 158.302	Hydrophilic surface: 348.337

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03916237
SIAL-ZINC04513857