MMsINC Database Search


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MMsINC code: MMs02327366

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

[O-]c1c(C)c(c[nH+]c1C)CN1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1376 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -0.495	SlogP: 1.34334	Reactive groups: 1

Topological Properties
Globularity: 0.0706935	Sterimol/B1: 2.14658	Sterimol/B2: 2.69795	Sterimol/B3: 3.28506
Sterimol/B4: 6.08965	Sterimol/L: 11.7935

Surface and Volume Properties
Accessible surface: 391.457	Positive charged surface: 257.875	Negative charged surface: 133.582	Volume: 186
Hydrophobic surface: 308.883	Hydrophilic surface: 82.574

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

MMs02327367
NCID-ZINC01696633