MMsINC Database Search


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MMsINC code: MMs02367991

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(NCCC)c1ccc(N)cc1

InChI:

InChI=1/C10H14N2O/c1-2-7-12-10(13)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4142 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.78087	SlogP: 1.4086	Reactive groups: 0

Topological Properties
Globularity: 0.0141335	Sterimol/B1: 2.37533	Sterimol/B2: 2.37616	Sterimol/B3: 3.54923
Sterimol/B4: 4.25108	Sterimol/L: 14.312

Surface and Volume Properties
Accessible surface: 404.505	Positive charged surface: 271.09	Negative charged surface: 133.415	Volume: 184.125
Hydrophobic surface: 279.049	Hydrophilic surface: 125.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.