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MMsINC code: MMs03373381

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C(NC(CC(C)C)C(=O)NC#N)c1ccccc1

InChI:

InChI=1/C14H17N3O2/c1-10(2)8-12(14(19)16-9-15)17-13(18)11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3483 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.69633	SlogP: 1.42838	Reactive groups: 0

Topological Properties
Globularity: 0.11205	Sterimol/B1: 2.46945	Sterimol/B2: 2.47624	Sterimol/B3: 4.69075
Sterimol/B4: 8.9303	Sterimol/L: 14.1023

Surface and Volume Properties
Accessible surface: 503.106	Positive charged surface: 292.314	Negative charged surface: 210.792	Volume: 256.5
Hydrophobic surface: 308.481	Hydrophilic surface: 194.625

Pharmacophoric Properties
Hydrogen bond donors: 2	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.