MMsINC Database Search


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

MMsINC code: MMs00484631

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

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

InChI:

InChI=1/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.196 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -1.56958	SlogP: 0.23847	Reactive groups: 0

Topological Properties
Globularity: 0.191271	Sterimol/B1: 2.26328	Sterimol/B2: 4.84446	Sterimol/B3: 5.33599
Sterimol/B4: 5.54041	Sterimol/L: 12.7622

Surface and Volume Properties
Accessible surface: 486.022	Positive charged surface: 305.137	Negative charged surface: 176.992	Volume: 242.875
Hydrophobic surface: 260.414	Hydrophilic surface: 225.608

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