MMsINC Database Search


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MMsINC code: MMs00502117

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

[O-]c1ccc[nH+]c1-c1cc(N)c(cc1)CC

InChI:

InChI=1/C13H14N2O/c1-2-9-5-6-10(8-11(9)14)13-12(16)4-3-7-15-13/h3-8,16H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8043 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.7926	SlogP: 2.45607	Reactive groups: 0

Topological Properties
Globularity: 0.0513335	Sterimol/B1: 2.36335	Sterimol/B2: 3.63664	Sterimol/B3: 3.7689
Sterimol/B4: 4.80462	Sterimol/L: 14.2081

Surface and Volume Properties
Accessible surface: 433.679	Positive charged surface: 275.538	Negative charged surface: 155.582	Volume: 217.125
Hydrophobic surface: 291.995	Hydrophilic surface: 141.684

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