MMsINC Database Search


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

MMsINC code: MMs01282559

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O(C)c1cc(N\N=C/2\C=Cc3c(nccc3)C\2=O)ccc1

InChI:

InChI=1/C16H13N3O2/c1-21-13-6-2-5-12(10-13)18-19-14-8-7-11-4-3-9-17-15(11)16(14)20/h2-10,18H,1H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.933 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.21044	SlogP: 2.7678	Reactive groups: 0

Topological Properties
Globularity: 0.016408	Sterimol/B1: 2.58499	Sterimol/B2: 3.36072	Sterimol/B3: 3.45404
Sterimol/B4: 5.89239	Sterimol/L: 16.8569

Surface and Volume Properties
Accessible surface: 522.594	Positive charged surface: 330.259	Negative charged surface: 192.335	Volume: 264.875
Hydrophobic surface: 435.551	Hydrophilic surface: 87.043

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.