MMsINC Database Search


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MMsINC code: MMs00132870

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccccc1CC)C(Cc1ccncc1)C#N

InChI:

InChI=1/C17H17N3O/c1-2-14-5-3-4-6-16(14)20-17(21)15(12-18)11-13-7-9-19-10-8-13/h3-10,15H,2,11H2,1H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.145 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -2.96774	SlogP: 2.96492	Reactive groups: 0

Topological Properties
Globularity: 0.0802598	Sterimol/B1: 2.54514	Sterimol/B2: 3.82442	Sterimol/B3: 4.48492
Sterimol/B4: 7.47103	Sterimol/L: 15.4808

Surface and Volume Properties
Accessible surface: 530.301	Positive charged surface: 333.448	Negative charged surface: 196.853	Volume: 283.375
Hydrophobic surface: 415.855	Hydrophilic surface: 114.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.