MMsINC Database Search


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MMsINC code: MMs02105513

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(N1CCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H14N2O/c16-13(15-7-3-4-8-15)11-9-14-12-6-2-1-5-10(11)12/h1-2,5-6,9,14H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1044 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.2673	SlogP: 2.4039	Reactive groups: 0

Topological Properties
Globularity: 0.0426913	Sterimol/B1: 2.44705	Sterimol/B2: 3.07733	Sterimol/B3: 3.26356
Sterimol/B4: 5.63094	Sterimol/L: 13.7098

Surface and Volume Properties
Accessible surface: 429.264	Positive charged surface: 275.271	Negative charged surface: 148.245	Volume: 212.625
Hydrophobic surface: 353.635	Hydrophilic surface: 75.629

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.