MMsINC Database Search


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MMsINC code: MMs01977106

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N/c1ccccc1C)cccc2

InChI:

InChI=1/C17H14N2O2/c1-11-6-2-4-8-14(11)19-17-13(16(18)20)10-12-7-3-5-9-15(12)21-17/h2-10H,1H3,(H2,18,20)/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0549 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -5.13825	SlogP: 2.98632	Reactive groups: 0

Topological Properties
Globularity: 0.167924	Sterimol/B1: 2.12736	Sterimol/B2: 5.41556	Sterimol/B3: 5.7599
Sterimol/B4: 6.21182	Sterimol/L: 12.8644

Surface and Volume Properties
Accessible surface: 511.32	Positive charged surface: 295.884	Negative charged surface: 215.436	Volume: 270.125
Hydrophobic surface: 414.164	Hydrophilic surface: 97.156

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

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Ions/Tautomers related molecules: no related molecules available.