MMsINC Database Search


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MMsINC code: MMs02451034

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

Oc1cc(N(CC)CC)ccc1N=O

InChI:

InChI=1/C10H14N2O2/c1-3-12(4-2)8-5-6-9(11-14)10(13)7-8/h5-7,13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0561 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -2.0617	SlogP: 2.6363	Reactive groups: 0

Topological Properties
Globularity: 0.123126	Sterimol/B1: 2.21769	Sterimol/B2: 2.36662	Sterimol/B3: 3.91693
Sterimol/B4: 6.52934	Sterimol/L: 11.0008

Surface and Volume Properties
Accessible surface: 395.539	Positive charged surface: 236.433	Negative charged surface: 159.106	Volume: 194
Hydrophobic surface: 278.238	Hydrophilic surface: 117.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.