MMsINC Database Search


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MMsINC code: MMs03442613

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(NCc1ncccc1)CC

InChI:

InChI=1/C9H12N2O/c1-2-9(12)11-7-8-5-3-4-6-10-8/h3-6H,2,7H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3423 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -0.63492	SlogP: 1.3742	Reactive groups: 0

Topological Properties
Globularity: 0.0735447	Sterimol/B1: 2.93803	Sterimol/B2: 3.63143	Sterimol/B3: 3.65135
Sterimol/B4: 3.77752	Sterimol/L: 13.3145

Surface and Volume Properties
Accessible surface: 389.289	Positive charged surface: 273.515	Negative charged surface: 115.774	Volume: 169.5
Hydrophobic surface: 302.809	Hydrophilic surface: 86.48

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