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MMsINC code: MMs03448998

Type: Neutral
Formula: C₁₁H₁₄N₅O₄P

SMILES:

P(OCC1OC(n2c3ncnc(N)c3nc2)C=C1)(O)(=O)C

InChI:

InChI=1/C11H14N5O4P/c1-21(17,18)19-4-7-2-3-8(20-7)16-6-15-9-10(12)13-5-14-11(9)16/h2-3,5-8H,4H2,1H3,(H,17,18)(H2,12,13,14)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7078 kcal/mol

Physical Properties
Molecular Weight: 311.238 g/mol	logS: -1.75178	SlogP: -0.2808	Reactive groups: 0

Topological Properties
Globularity: 0.0541406	Sterimol/B1: 2.33383	Sterimol/B2: 2.39112	Sterimol/B3: 4.31985
Sterimol/B4: 6.38297	Sterimol/L: 15.9992

Surface and Volume Properties
Accessible surface: 533.637	Positive charged surface: 371.922	Negative charged surface: 161.715	Volume: 260
Hydrophobic surface: 227.935	Hydrophilic surface: 305.702

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.