MMsINC Database Search


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MMsINC code: MMs01357376

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C1N(Cc2ccc(cc2)C#N)C(=O)NC12CCCCC2

InChI:

InChI=1/C16H17N3O2/c17-10-12-4-6-13(7-5-12)11-19-14(20)16(18-15(19)21)8-2-1-3-9-16/h4-7H,1-3,8-9,11H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8611 kcal/mol

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

Topological Properties
Globularity: 0.12575	Sterimol/B1: 2.81203	Sterimol/B2: 3.42642	Sterimol/B3: 4.8651
Sterimol/B4: 5.44351	Sterimol/L: 15.1597

Surface and Volume Properties
Accessible surface: 501.674	Positive charged surface: 310.28	Negative charged surface: 191.394	Volume: 270.875
Hydrophobic surface: 341.529	Hydrophilic surface: 160.145

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.