MMsINC Database Search


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MMsINC code: MMs02323738

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(N(CC)CC)c1ccncc1

InChI:

InChI=1/C10H14N2O/c1-3-12(4-2)10(13)9-5-7-11-8-6-9/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6824 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -0.8213	SlogP: 1.5636	Reactive groups: 0

Topological Properties
Globularity: 0.090448	Sterimol/B1: 2.46419	Sterimol/B2: 2.88653	Sterimol/B3: 3.54647
Sterimol/B4: 5.84294	Sterimol/L: 11.4339

Surface and Volume Properties
Accessible surface: 381.514	Positive charged surface: 279.064	Negative charged surface: 102.449	Volume: 186.75
Hydrophobic surface: 296.759	Hydrophilic surface: 84.755

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.