MMsINC Database Search


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

MMsINC code: MMs00109501

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

O=C1N(CCNC(=O)c2ccncc2)C(=O)C=C1C

InChI:

InChI=1/C13H13N3O3/c1-9-8-11(17)16(13(9)19)7-6-15-12(18)10-2-4-14-5-3-10/h2-5,8H,6-7H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6831 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -1.39837	SlogP: 0.1265	Reactive groups: 1

Topological Properties
Globularity: 0.0514014	Sterimol/B1: 2.79222	Sterimol/B2: 3.15376	Sterimol/B3: 4.40601
Sterimol/B4: 5.04985	Sterimol/L: 16.3825

Surface and Volume Properties
Accessible surface: 490.166	Positive charged surface: 308.599	Negative charged surface: 181.567	Volume: 240.25
Hydrophobic surface: 351.204	Hydrophilic surface: 138.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.