MMsINC Database Search


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MMsINC code: MMs02825101

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C1N(C=Nc2c1cccc2)CCCCC

InChI:

InChI=1/C13H16N2O/c1-2-3-6-9-15-10-14-12-8-5-4-7-11(12)13(15)16/h4-5,7-8,10H,2-3,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9082 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -3.54116	SlogP: 2.9924	Reactive groups: 0

Topological Properties
Globularity: 0.0493594	Sterimol/B1: 2.63746	Sterimol/B2: 3.60853	Sterimol/B3: 3.74788
Sterimol/B4: 4.43751	Sterimol/L: 15.4883

Surface and Volume Properties
Accessible surface: 456.959	Positive charged surface: 311.784	Negative charged surface: 145.175	Volume: 224.75
Hydrophobic surface: 370.317	Hydrophilic surface: 86.642

Pharmacophoric Properties
Hydrogen bond donors: 0	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.