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MMsINC code: MMs03809721

Type: Neutral
Formula: C₁₁H₁₄N₅O₅P

SMILES:

P(OCC1CC(n2c3N=C(NC(=O)c3nc2)N)C=C1)(O)(O)=O

InChI:

InChI=1/C11H14N5O5P/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-21-22(18,19)20/h1-2,5-7H,3-4H2,(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-51.0205 kcal/mol

Physical Properties
Molecular Weight: 327.237 g/mol	logS: -1.29902	SlogP: -1.1755	Reactive groups: 0

Topological Properties
Globularity: 0.0486469	Sterimol/B1: 2.71479	Sterimol/B2: 3.77014	Sterimol/B3: 3.9216
Sterimol/B4: 5.78073	Sterimol/L: 17.0288

Surface and Volume Properties
Accessible surface: 536.289	Positive charged surface: 333.46	Negative charged surface: 202.829	Volume: 260.875
Hydrophobic surface: 174.034	Hydrophilic surface: 362.255

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03809722
PUBCHEM-ZINC06585286