MMsINC Database Search


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MMsINC code: MMs02238226

Type: Neutral
Formula: C₁₆H₁₁NO

SMILES:

O=C(c1ccccc1)c1cc2c(nc1)cccc2

InChI:

InChI=1/C16H11NO/c18-16(12-6-2-1-3-7-12)14-10-13-8-4-5-9-15(13)17-11-14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2367 kcal/mol

Physical Properties
Molecular Weight: 233.27 g/mol	logS: -4.04623	SlogP: 3.4658	Reactive groups: 0

Topological Properties
Globularity: 0.0270833	Sterimol/B1: 2.40681	Sterimol/B2: 2.71052	Sterimol/B3: 3.03197
Sterimol/B4: 6.14992	Sterimol/L: 14.3644

Surface and Volume Properties
Accessible surface: 450.436	Positive charged surface: 240.837	Negative charged surface: 204.603	Volume: 232.625
Hydrophobic surface: 393.909	Hydrophilic surface: 56.527

Pharmacophoric Properties
Hydrogen bond donors: 0	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.