MMsINC Database Search


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MMsINC code: MMs02667481

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(Nc1cc(cc(c1)C)C)CC#N

InChI:

InChI=1/C11H12N2O/c1-8-5-9(2)7-10(6-8)13-11(14)3-4-12/h5-7H,3H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4501 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.7941	SlogP: 2.15562	Reactive groups: 0

Topological Properties
Globularity: 0.0384946	Sterimol/B1: 2.37866	Sterimol/B2: 2.70885	Sterimol/B3: 2.93553
Sterimol/B4: 6.72407	Sterimol/L: 13.0781

Surface and Volume Properties
Accessible surface: 415.554	Positive charged surface: 257.026	Negative charged surface: 158.529	Volume: 193.75
Hydrophobic surface: 291.31	Hydrophilic surface: 124.244

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.