MMsINC Database Search


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

MMsINC code: MMs03334469

Type: Neutral
Formula: C₁₁H₁₄N₄O₅

SMILES:

O1C(n2c3c(nc2)NC(=O)CNC3=O)C(O)CC1CO

InChI:

InChI=1/C11H14N4O5/c16-3-5-1-6(17)11(20-5)15-4-13-9-8(15)10(19)12-2-7(18)14-9/h4-6,11,16-17H,1-3H2,(H,12,19)(H,14,18)/t5-,6+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7413 kcal/mol

Physical Properties
Molecular Weight: 282.256 g/mol	logS: -0.81325	SlogP: -1.6988	Reactive groups: 0

Topological Properties
Globularity: 0.0905646	Sterimol/B1: 2.40965	Sterimol/B2: 3.32423	Sterimol/B3: 3.87757
Sterimol/B4: 5.71768	Sterimol/L: 13.9875

Surface and Volume Properties
Accessible surface: 446.702	Positive charged surface: 323.636	Negative charged surface: 123.066	Volume: 233.375
Hydrophobic surface: 176.76	Hydrophilic surface: 269.942

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.