MMsINC Database Search


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

MMsINC code: MMs00105727

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O(C)c1ccc(NC(=O)c2cc3nccnc3cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.892 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -2.70445	SlogP: 2.8907	Reactive groups: 0

Topological Properties
Globularity: 0.0118133	Sterimol/B1: 2.52139	Sterimol/B2: 2.63402	Sterimol/B3: 2.86231
Sterimol/B4: 5.36182	Sterimol/L: 18.2358

Surface and Volume Properties
Accessible surface: 510.571	Positive charged surface: 344.707	Negative charged surface: 165.865	Volume: 264.25
Hydrophobic surface: 418.885	Hydrophilic surface: 91.686

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.