MMsINC Database Search


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MMsINC code: MMs00014423

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

O=C(N)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4595 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -4.06338	SlogP: 2.4525	Reactive groups: 0

Topological Properties
Globularity: 5.0315e-07	Sterimol/B1: 2.09927	Sterimol/B2: 2.10085	Sterimol/B3: 3.60161
Sterimol/B4: 4.12202	Sterimol/L: 14.0717

Surface and Volume Properties
Accessible surface: 406.064	Positive charged surface: 197.892	Negative charged surface: 197.101	Volume: 198.375
Hydrophobic surface: 303.432	Hydrophilic surface: 102.632

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.