MMsINC Database Search


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MMsINC code: MMs02629664

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C#N)CCC

InChI:

InChI=1/C11H12N2O/c1-2-3-11(14)13-10-6-4-9(8-12)5-7-10/h4-7H,2-3H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0522 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.66225	SlogP: 2.29688	Reactive groups: 0

Topological Properties
Globularity: 0.024371	Sterimol/B1: 2.80847	Sterimol/B2: 2.82915	Sterimol/B3: 3.59151
Sterimol/B4: 4.14884	Sterimol/L: 15.3129

Surface and Volume Properties
Accessible surface: 416.407	Positive charged surface: 259.349	Negative charged surface: 157.057	Volume: 194
Hydrophobic surface: 274.55	Hydrophilic surface: 141.857

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.