MMsINC Database Search


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

MMsINC code: MMs02069619

Type: Neutral
Formula: C₁₇H₁₀N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)C(=O)c1ccncc1

InChI:

InChI=1/C17H10N2O2/c20-16(12-7-9-18-10-8-12)19-14-6-2-4-11-3-1-5-13(15(11)14)17(19)21/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4307 kcal/mol

Physical Properties
Molecular Weight: 274.279 g/mol	logS: -4.37833	SlogP: 3.0354	Reactive groups: 0

Topological Properties
Globularity: 0.120388	Sterimol/B1: 3.26525	Sterimol/B2: 4.11265	Sterimol/B3: 4.63606
Sterimol/B4: 6.63369	Sterimol/L: 13.9044

Surface and Volume Properties
Accessible surface: 475.337	Positive charged surface: 259.073	Negative charged surface: 206.294	Volume: 251.75
Hydrophobic surface: 386.854	Hydrophilic surface: 88.483

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.