MMsINC Database Search


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

MMsINC code: MMs02659988

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

OC(=O)C1CCCCC1C(=O)NNC(=O)c1ccncc1

InChI:

InChI=1/C14H17N3O4/c18-12(9-5-7-15-8-6-9)16-17-13(19)10-3-1-2-4-11(10)14(20)21/h5-8,10-11H,1-4H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5397 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.64898	SlogP: 0.7336	Reactive groups: 0

Topological Properties
Globularity: 0.036352	Sterimol/B1: 2.71413	Sterimol/B2: 3.30234	Sterimol/B3: 3.59996
Sterimol/B4: 6.44071	Sterimol/L: 16.0933

Surface and Volume Properties
Accessible surface: 511.162	Positive charged surface: 347.805	Negative charged surface: 163.356	Volume: 266.25
Hydrophobic surface: 336.024	Hydrophilic surface: 175.138

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02659989
PUBCHEM-ZINC00345081