MMsINC Database Search


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

MMsINC code: MMs02899214

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

OC(=O)c1cc2ncnc(NCCCCCC(O)=O)c2cc1

InChI:

InChI=1/C15H17N3O4/c19-13(20)4-2-1-3-7-16-14-11-6-5-10(15(21)22)8-12(11)17-9-18-14/h5-6,8-9H,1-4,7H2,(H,19,20)(H,21,22)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4702 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.69461	SlogP: 2.3849	Reactive groups: 0

Topological Properties
Globularity: 0.00917528	Sterimol/B1: 2.37428	Sterimol/B2: 2.37631	Sterimol/B3: 2.8995
Sterimol/B4: 7.16241	Sterimol/L: 19.6357

Surface and Volume Properties
Accessible surface: 554.635	Positive charged surface: 369.924	Negative charged surface: 179.175	Volume: 279.75
Hydrophobic surface: 281.95	Hydrophilic surface: 272.685

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02899215
PUBCHEM-ZINC02548394