MMsINC Database Search


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MMsINC code: MMs02310756

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(Cc1ccncc1)CC

InChI:

InChI=1/C9H11NO/c1-2-9(11)7-8-3-5-10-6-4-8/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6996 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -0.70225	SlogP: 1.60317	Reactive groups: 1

Topological Properties
Globularity: 0.118898	Sterimol/B1: 2.07658	Sterimol/B2: 3.6196	Sterimol/B3: 3.62574
Sterimol/B4: 4.05422	Sterimol/L: 11.6203

Surface and Volume Properties
Accessible surface: 359.862	Positive charged surface: 269.656	Negative charged surface: 90.2056	Volume: 160.25
Hydrophobic surface: 297.18	Hydrophilic surface: 62.682

Pharmacophoric Properties
Hydrogen bond donors: 0	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.