MMsINC Database Search


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MMsINC code: MMs02417322

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O=C(N(N=O)c1ccccc1)CCC

InChI:

InChI=1/C10H12N2O2/c1-2-6-10(13)12(11-14)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1127 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -2.74467	SlogP: 2.5011	Reactive groups: 0

Topological Properties
Globularity: 0.0484003	Sterimol/B1: 2.86575	Sterimol/B2: 3.11628	Sterimol/B3: 3.80544
Sterimol/B4: 4.45573	Sterimol/L: 13.4456

Surface and Volume Properties
Accessible surface: 404.58	Positive charged surface: 225.661	Negative charged surface: 178.919	Volume: 186
Hydrophobic surface: 357.974	Hydrophilic surface: 46.606

Pharmacophoric Properties
Hydrogen bond donors: 0	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.