MMsINC Database Search


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MMsINC code: MMs00003990

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

o1c(cnc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C15H11NO/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0686 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -5.28025	SlogP: 4.0086	Reactive groups: 0

Topological Properties
Globularity: 3.53478e-07	Sterimol/B1: 2.09975	Sterimol/B2: 2.0999	Sterimol/B3: 3.46551
Sterimol/B4: 4.98556	Sterimol/L: 15.2909

Surface and Volume Properties
Accessible surface: 450.473	Positive charged surface: 254.07	Negative charged surface: 196.402	Volume: 225.5
Hydrophobic surface: 426.437	Hydrophilic surface: 24.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.