MMsINC Database Search


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MMsINC code: MMs00836003

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC

InChI:

InChI=1/C13H11NO/c1-2-14-11-8-4-6-9-5-3-7-10(12(9)11)13(14)15/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2409 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -3.80847	SlogP: 2.8199	Reactive groups: 0

Topological Properties
Globularity: 0.0523517	Sterimol/B1: 2.06626	Sterimol/B2: 3.43502	Sterimol/B3: 4.55513
Sterimol/B4: 5.39964	Sterimol/L: 11.6762

Surface and Volume Properties
Accessible surface: 391.05	Positive charged surface: 226.751	Negative charged surface: 153.473	Volume: 196.875
Hydrophobic surface: 327.503	Hydrophilic surface: 63.547

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.