MMsINC Database Search


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

MMsINC code: MMs00448699

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

OC(=O)C(NC(=O)C(N)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6557 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -1.89679	SlogP: 0.62697	Reactive groups: 0

Topological Properties
Globularity: 0.184735	Sterimol/B1: 2.89095	Sterimol/B2: 3.03624	Sterimol/B3: 4.28364
Sterimol/B4: 7.67226	Sterimol/L: 11.8286

Surface and Volume Properties
Accessible surface: 487.67	Positive charged surface: 303.106	Negative charged surface: 181.946	Volume: 260.875
Hydrophobic surface: 255.658	Hydrophilic surface: 232.012

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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: no related molecules available.