MMsINC Database Search


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MMsINC code: MMs03361267

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O(C)c1ccc(cc1)CC(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H15N3O/c1-21-14-8-6-12(7-9-14)10-13(11-18)17-19-15-4-2-3-5-16(15)20-17/h2-9,13H,10H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0738 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.80311	SlogP: 3.42135	Reactive groups: 0

Topological Properties
Globularity: 0.0220178	Sterimol/B1: 2.93862	Sterimol/B2: 3.55706	Sterimol/B3: 3.67302
Sterimol/B4: 4.67083	Sterimol/L: 17.8972

Surface and Volume Properties
Accessible surface: 536.327	Positive charged surface: 320.936	Negative charged surface: 215.391	Volume: 275.125
Hydrophobic surface: 432.453	Hydrophilic surface: 103.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.