MMsINC Database Search


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

NCID-ZINC01602920

MMsINC code: MMs02255669

Type: Neutral
Formula: C₁₆H₁₆N₄O₅

SMILES:

OC(=O)C(NC(=O)c1ccc(Nc2ncccn2)cc1)CCC(O)=O

InChI:

InChI=1/C16H16N4O5/c21-13(22)7-6-12(15(24)25)20-14(23)10-2-4-11(5-3-10)19-16-17-8-1-9-18-16/h1-5,8-9,12H,6-7H2,(H,20,23)(H,21,22)(H,24,25)(H,17,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5275 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 344.327 g/mol	logS: -2.7313	SlogP: 1.268	Reactive groups: 0

Topological Properties
Globularity: 0.0656994	Sterimol/B1: 3.0126	Sterimol/B2: 5.08385	Sterimol/B3: 5.13567
Sterimol/B4: 5.53576	Sterimol/L: 17.5861

Surface and Volume Properties
Accessible surface: 597.459	Positive charged surface: 378.562	Negative charged surface: 218.897	Volume: 303.25
Hydrophobic surface: 327.532	Hydrophilic surface: 269.927

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02255670
NCID-ZINC01602920