MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03809776

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-42.0869 kcal/mol

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

Topological Properties
Globularity: 0.35795	Sterimol/B1: 2.59944	Sterimol/B2: 3.20277	Sterimol/B3: 5.80728
Sterimol/B4: 7.01868	Sterimol/L: 11.3022

Surface and Volume Properties
Accessible surface: 501.211	Positive charged surface: 324.406	Negative charged surface: 176.805	Volume: 261.25
Hydrophobic surface: 178.849	Hydrophilic surface: 322.362

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03809777
PUBCHEM-ZINC06585353