MMsINC Database Search


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MMsINC code: MMs01316732

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C(NC1=NCCCCC1)c1ccccc1

InChI:

InChI=1/C13H16N2O/c16-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-14-12/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4436 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.64916	SlogP: 2.3889	Reactive groups: 0

Topological Properties
Globularity: 0.0444301	Sterimol/B1: 2.72656	Sterimol/B2: 3.26585	Sterimol/B3: 3.61354
Sterimol/B4: 4.26379	Sterimol/L: 13.985

Surface and Volume Properties
Accessible surface: 443.626	Positive charged surface: 294.08	Negative charged surface: 149.546	Volume: 221.75
Hydrophobic surface: 395.816	Hydrophilic surface: 47.81

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.