MMsINC Database Search


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MMsINC code: MMs02364611

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O(CC\N=C\c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C13H16N2O/c1-2-16-8-7-14-9-11-10-15-13-6-4-3-5-12(11)13/h3-6,9-10,15H,2,7-8H2,1H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6433 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.24551	SlogP: 2.6233	Reactive groups: 0

Topological Properties
Globularity: 0.0518816	Sterimol/B1: 2.80581	Sterimol/B2: 2.87835	Sterimol/B3: 3.72804
Sterimol/B4: 6.69657	Sterimol/L: 13.0693

Surface and Volume Properties
Accessible surface: 471.46	Positive charged surface: 330.521	Negative charged surface: 134.987	Volume: 227.875
Hydrophobic surface: 379.319	Hydrophilic surface: 92.141

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.