MMsINC Database Search


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

MMsINC code: MMs01369334

Type: Neutral
Formula: C₁₄H₁₄N₄O₅

SMILES:

O1CCC2(NC(=O)N(CC(=O)NC(=O)N)C2=O)c2c1cccc2

InChI:

InChI=1/C14H14N4O5/c15-12(21)16-10(19)7-18-11(20)14(17-13(18)22)5-6-23-9-4-2-1-3-8(9)14/h1-4H,5-7H2,(H,17,22)(H3,15,16,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0039 kcal/mol

Physical Properties
Molecular Weight: 318.289 g/mol	logS: -2.71047	SlogP: -0.2774	Reactive groups: 0

Topological Properties
Globularity: 0.112839	Sterimol/B1: 2.67296	Sterimol/B2: 3.73907	Sterimol/B3: 4.20097
Sterimol/B4: 7.2519	Sterimol/L: 14.1988

Surface and Volume Properties
Accessible surface: 508.849	Positive charged surface: 322.713	Negative charged surface: 186.136	Volume: 267
Hydrophobic surface: 256.337	Hydrophilic surface: 252.512

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.