MMsINC Database Search


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MMsINC code: MMs00137657

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O1CCCC1c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C11H12N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-2,4-5,10H,3,6-7H2,(H,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.362 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.30498	SlogP: 2.5099	Reactive groups: 0

Topological Properties
Globularity: 0.0588391	Sterimol/B1: 3.22395	Sterimol/B2: 3.24703	Sterimol/B3: 3.4918
Sterimol/B4: 4.30161	Sterimol/L: 12.6919

Surface and Volume Properties
Accessible surface: 404.251	Positive charged surface: 274.338	Negative charged surface: 129.914	Volume: 186.625
Hydrophobic surface: 348.735	Hydrophilic surface: 55.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.