MMsINC Database Search


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

MMsINC code: MMs02543882

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC(=O)\C=C\c1n2c(nc1-c1ccc(cc1)C)C=CC=C2

InChI:

InChI=1/C17H14N2O2/c1-12-5-7-13(8-6-12)17-14(9-10-16(20)21)19-11-3-2-4-15(19)18-17/h2-11H,1H3,(H,20,21)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2428 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.11296	SlogP: 3.45382	Reactive groups: 0

Topological Properties
Globularity: 0.0472101	Sterimol/B1: 2.81945	Sterimol/B2: 3.27884	Sterimol/B3: 3.54042
Sterimol/B4: 7.22188	Sterimol/L: 14.6367

Surface and Volume Properties
Accessible surface: 520.074	Positive charged surface: 282.764	Negative charged surface: 237.309	Volume: 268.375
Hydrophobic surface: 411.62	Hydrophilic surface: 108.454

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02543883
OAKWOOD-ZINC02510925