MMsINC Database Search


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MMsINC code: MMs02101801

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)CC=C

InChI:

InChI=1/C13H13NO/c1-3-8-14-12-7-5-4-6-11(12)10(2)9-13(14)15/h3-7,9H,1,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9771 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.93583	SlogP: 2.6225	Reactive groups: 0

Topological Properties
Globularity: 0.077127	Sterimol/B1: 2.95251	Sterimol/B2: 3.12271	Sterimol/B3: 3.83378
Sterimol/B4: 6.13873	Sterimol/L: 11.4348

Surface and Volume Properties
Accessible surface: 404.603	Positive charged surface: 228.229	Negative charged surface: 176.374	Volume: 206.5
Hydrophobic surface: 315.836	Hydrophilic surface: 88.767

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.