MMsINC Database Search


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MMsINC code: MMs01784672

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O(CC=C)c1cc2c([nH]cc2CCN)cc1

InChI:

InChI=1/C13H16N2O/c1-2-7-16-11-3-4-13-12(8-11)10(5-6-14)9-15-13/h2-4,8-9,15H,1,5-7,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8338 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -1.94778	SlogP: 2.23387	Reactive groups: 0

Topological Properties
Globularity: 0.0339843	Sterimol/B1: 2.44767	Sterimol/B2: 3.1825	Sterimol/B3: 3.37184
Sterimol/B4: 6.20128	Sterimol/L: 14.4555

Surface and Volume Properties
Accessible surface: 468.885	Positive charged surface: 312.725	Negative charged surface: 151.435	Volume: 225.75
Hydrophobic surface: 286.982	Hydrophilic surface: 181.903

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

MMs01784673
IBS-ZINC02099716