MMsINC Database Search


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

MMsINC code: MMs01908282

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C1NC(=Nc2c1cccc2)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C17H14N2O/c1-12-6-8-13(9-7-12)10-11-16-18-15-5-3-2-4-14(15)17(20)19-16/h2-11H,1H3,(H,18,19,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2648 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.93909	SlogP: 3.48182	Reactive groups: 0

Topological Properties
Globularity: 0.00245722	Sterimol/B1: 2.10391	Sterimol/B2: 2.51228	Sterimol/B3: 4.17583
Sterimol/B4: 4.87022	Sterimol/L: 17.1521

Surface and Volume Properties
Accessible surface: 513.499	Positive charged surface: 279.431	Negative charged surface: 234.068	Volume: 262.5
Hydrophobic surface: 429.031	Hydrophilic surface: 84.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.