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MMsINC code: MMs02350983

Type: Neutral
Formula: C₁₁H₁₄N₅O₅P

SMILES:

P1(OC2C(CC(n3c4ncnc(N)c4nc3)C2O)CO1)(O)=O

InChI:

InChI=1/C11H14N5O5P/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5-2-20-22(18,19)21-9(5)8(6)17/h3-6,8-9,17H,1-2H2,(H,18,19)(H2,12,13,14)/t5-,6-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.2283 kcal/mol

Physical Properties
Molecular Weight: 327.237 g/mol	logS: -1.70155	SlogP: -1.1285	Reactive groups: 0

Topological Properties
Globularity: 0.10781	Sterimol/B1: 2.51331	Sterimol/B2: 3.51485	Sterimol/B3: 4.35671
Sterimol/B4: 6.59109	Sterimol/L: 14.2187

Surface and Volume Properties
Accessible surface: 492.88	Positive charged surface: 346.943	Negative charged surface: 145.937	Volume: 256.125
Hydrophobic surface: 176.839	Hydrophilic surface: 316.041

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02350984
NCID-ZINC01727406