MMsINC Database Search


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MMsINC code: MMs01074150

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ccccc1

InChI:

InChI=1/C17H13NO/c19-17-11-10-13-6-4-5-9-15(13)16(17)12-18-14-7-2-1-3-8-14/h1-12,19H/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3084 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.82555	SlogP: 4.296	Reactive groups: 0

Topological Properties
Globularity: 0.0266269	Sterimol/B1: 2.78124	Sterimol/B2: 2.91144	Sterimol/B3: 4.2429
Sterimol/B4: 5.75161	Sterimol/L: 14.7658

Surface and Volume Properties
Accessible surface: 482.019	Positive charged surface: 259.324	Negative charged surface: 211.679	Volume: 251.875
Hydrophobic surface: 433.346	Hydrophilic surface: 48.673

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.