MMsINC Database Search


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MMsINC code: MMs02844637

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

o1c2c(CCCC2C)c2c1ccnc2

InChI:

InChI=1/C12H13NO/c1-8-3-2-4-9-10-7-13-6-5-11(10)14-12(8)9/h5-8H,2-4H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2455 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.86265	SlogP: 3.26757	Reactive groups: 0

Topological Properties
Globularity: 0.0631772	Sterimol/B1: 2.31717	Sterimol/B2: 2.53665	Sterimol/B3: 3.3503
Sterimol/B4: 6.35783	Sterimol/L: 11.8087

Surface and Volume Properties
Accessible surface: 387.036	Positive charged surface: 294.378	Negative charged surface: 86.8799	Volume: 191.125
Hydrophobic surface: 343.749	Hydrophilic surface: 43.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.