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MMsINC code: MMs03918725

Type: Neutral
Formula: C₁₂H₁₄N₅O₆P

SMILES:

P(OCC1OC(n2c3N=Cn4c(ncc4)-c3nc2)CC1O)(O)(O)=O

InChI:

InChI=1/C12H14N5O6P/c18-7-3-9(23-8(7)4-22-24(19,20)21)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18H,3-4H2,(H2,19,20,21)/t7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7822 kcal/mol

Physical Properties
Molecular Weight: 355.247 g/mol	logS: -1.66026	SlogP: -0.9489	Reactive groups: 0

Topological Properties
Globularity: 0.0505715	Sterimol/B1: 2.87937	Sterimol/B2: 3.1075	Sterimol/B3: 3.99423
Sterimol/B4: 6.70932	Sterimol/L: 16.5133

Surface and Volume Properties
Accessible surface: 557.044	Positive charged surface: 365.504	Negative charged surface: 191.541	Volume: 280.75
Hydrophobic surface: 241.9	Hydrophilic surface: 315.144

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03918726
SIAL-ZINC04533490