MMsINC Database Search


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MMsINC code: MMs02011227

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(C(=O)N(CCC#N)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C16H17N3O2/c1-11-14(12-7-4-5-8-13(12)19(11)3)15(20)16(21)18(2)10-6-9-17/h4-5,7-8H,6,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6498 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.51296	SlogP: 2.4007	Reactive groups: 0

Topological Properties
Globularity: 0.0683971	Sterimol/B1: 1.9791	Sterimol/B2: 3.27542	Sterimol/B3: 3.96518
Sterimol/B4: 8.51332	Sterimol/L: 15.4805

Surface and Volume Properties
Accessible surface: 514.307	Positive charged surface: 324.803	Negative charged surface: 186.207	Volume: 282.125
Hydrophobic surface: 378.402	Hydrophilic surface: 135.905

Pharmacophoric Properties
Hydrogen bond donors: 0	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.