MMsINC Database Search


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MMsINC code: MMs03309488

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(Nc1cccnc1)C(CC)C

InChI:

InChI=1/C10H14N2O/c1-3-8(2)10(13)12-9-5-4-6-11-7-9/h4-8H,3H2,1-2H3,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3034 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.25495	SlogP: 2.0662	Reactive groups: 0

Topological Properties
Globularity: 0.0399879	Sterimol/B1: 2.80679	Sterimol/B2: 3.00883	Sterimol/B3: 3.05145
Sterimol/B4: 4.52838	Sterimol/L: 13.3812

Surface and Volume Properties
Accessible surface: 393.879	Positive charged surface: 284.366	Negative charged surface: 109.513	Volume: 184.75
Hydrophobic surface: 302.521	Hydrophilic surface: 91.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.