MMsINC Database Search


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MMsINC code: MMs03228873

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(Nc1ncccc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.114 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.36444	SlogP: 1.8202	Reactive groups: 0

Topological Properties
Globularity: 0.0189048	Sterimol/B1: 2.38429	Sterimol/B2: 2.45115	Sterimol/B3: 3.82872
Sterimol/B4: 3.98504	Sterimol/L: 13.3697

Surface and Volume Properties
Accessible surface: 375.198	Positive charged surface: 267.882	Negative charged surface: 107.316	Volume: 169.875
Hydrophobic surface: 295.385	Hydrophilic surface: 79.813

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.