MMsINC Database Search


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MMsINC code: MMs00527736

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1ccncc1

InChI:

InChI=1/C10H12N2O2/c13-10(9-1-3-11-4-2-9)12-5-7-14-8-6-12/h1-4H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7537 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -0.45836	SlogP: 0.554	Reactive groups: 0

Topological Properties
Globularity: 0.12345	Sterimol/B1: 2.4834	Sterimol/B2: 3.24135	Sterimol/B3: 4.13293
Sterimol/B4: 4.78359	Sterimol/L: 11.7051

Surface and Volume Properties
Accessible surface: 382.154	Positive charged surface: 300.8	Negative charged surface: 81.3541	Volume: 182.875
Hydrophobic surface: 316.652	Hydrophilic surface: 65.502

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.