MMsINC Database Search


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MMsINC code: MMs01271672

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C1N(Cc2ccccc2C#N)C(=O)NC12CCCCC2

InChI:

InChI=1/C16H17N3O2/c17-10-12-6-2-3-7-13(12)11-19-14(20)16(18-15(19)21)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-9,11H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9055 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.62446	SlogP: 2.57938	Reactive groups: 0

Topological Properties
Globularity: 0.158783	Sterimol/B1: 2.44748	Sterimol/B2: 3.6216	Sterimol/B3: 4.0352
Sterimol/B4: 6.69309	Sterimol/L: 13.5651

Surface and Volume Properties
Accessible surface: 486.347	Positive charged surface: 307.094	Negative charged surface: 179.253	Volume: 269
Hydrophobic surface: 365.103	Hydrophilic surface: 121.244

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