MMsINC Database Search


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MMsINC code: MMs00019924

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

O=C(c1cc(N)ccc1)c1ccccc1

InChI:

InChI=1/C13H11NO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2694 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -3.17857	SlogP: 2.4998	Reactive groups: 0

Topological Properties
Globularity: 0.0373117	Sterimol/B1: 2.68567	Sterimol/B2: 2.7285	Sterimol/B3: 3.39443
Sterimol/B4: 5.41458	Sterimol/L: 12.2241

Surface and Volume Properties
Accessible surface: 404.729	Positive charged surface: 225.711	Negative charged surface: 179.018	Volume: 199.625
Hydrophobic surface: 308.34	Hydrophilic surface: 96.389

Pharmacophoric Properties
Hydrogen bond donors: 1	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.