MMsINC Database Search


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MMsINC code: MMs01287120

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(NC(C)c1ccccc1)CC#N

InChI:

InChI=1/C11H12N2O/c1-9(13-11(14)7-8-12)10-5-3-2-4-6-10/h2-6,9H,7H2,1H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6859 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.11751	SlogP: 1.87298	Reactive groups: 0

Topological Properties
Globularity: 0.125061	Sterimol/B1: 2.27847	Sterimol/B2: 2.34712	Sterimol/B3: 4.47766
Sterimol/B4: 5.50758	Sterimol/L: 13.9001

Surface and Volume Properties
Accessible surface: 415.147	Positive charged surface: 240.879	Negative charged surface: 174.268	Volume: 195.125
Hydrophobic surface: 278.218	Hydrophilic surface: 136.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.