MMsINC Database Search


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

MMsINC code: MMs02456793

Type: Neutral
Formula: C₁₁H₁₆N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=CNCC(O)c2nc1

InChI:

InChI=1/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8+,9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.11 kcal/mol

Physical Properties
Molecular Weight: 284.272 g/mol	logS: -0.02488	SlogP: -2.018	Reactive groups: 0

Topological Properties
Globularity: 0.0816349	Sterimol/B1: 2.54975	Sterimol/B2: 3.13581	Sterimol/B3: 3.57523
Sterimol/B4: 5.77334	Sterimol/L: 13.3767

Surface and Volume Properties
Accessible surface: 464.547	Positive charged surface: 376.15	Negative charged surface: 88.3969	Volume: 240.5
Hydrophobic surface: 203.047	Hydrophilic surface: 261.5

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.